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Chemical ID: 7974476

Chemical ID:

7974476

Name [?]:

[3-methyl-1-phenyl-5-(2-pyridylsulfanyl)pyrazol-4-yl]methanamine

SMILES [?]:

Cc1c(c(n(n1)c2ccccc2)Sc3ccccn3)CN

InChi [?]:

InChI=1/C16H16N4S/c1-12-14(11-17)16(21-15-9-5-6-10-18-15)20(19-12)13-7-3-2-4-8-13/h2-10H,11,17H2,1H3

InChi Info:

AuxInfo=1/0/N:1,10,9,11,16,17,8,12,15,18,20,2,7,3,14,4,21,19,6,5,13/E:(3,4)(7,8)/rA:21nCCCCNNCCCCCCSCCCCCNCN/rB:s1;s2;d3;s4;d2s5;s5;s7;d8;s9;d10;d7s11;s4;s13;s14;d15;s16;d17;d14s18;s3;s20;/rC:-.0184,1.5028,.0103;.0021,-.0041,.002;.0079,-.8141,-1.1366;.0274,-2.1128,-.7257;.0335,-2.1093,.6361;.023,-.7742,1.06;.0519,-3.2391,1.4649;-.6194,-4.393,1.0831;-.5991,-5.505,1.902;.089,-5.47,3.101;.7582,-4.3222,3.4842;.7463,-3.2088,2.6669;.0415,-3.5355,-1.7651;1.5568,-4.274,-1.2524;1.9794,-5.4619,-1.8418;3.1706,-6.0305,-1.4297;3.9029,-5.3901,-.4382;3.4242,-4.2138,.1031;2.2866,-3.6909,-.3131;-.0051,-.3358,-2.5656;1.3755,-.1622,-3.0365;

Chemical Details

Atom Count

Formula:	C₁₆H₁₆N₄S
All Atoms:	37
Heavy Atoms:	21
Chiral Atoms:	0

ZAP Information [?]

Total:	8.88411
Area:	463.491
Solvation:	-2.70316
Coulombic:	-23.3501

Bond Count [?]

All:	39
Single:	31
Double:	8
Rotors:	4
Chiral:	0
Rigid Segments:	4

Chemical Properties

Molecular Weight:	296.391
H-Bond Donors:	2
H-Bond Acceptors:	1
XLogP:	2.39
LogP (Chemaxon):	3.13

Name Annotations

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Experimental Annotations

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Descriptor Annotations

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Chemical Mix	Source	External ID	Descriptor	Value