ChemicalDetail: Details for an Individual Chemical

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Chemical ID: 7220962

Chemical ID:

7220962

Name [?]:

3-(4-bromo-3-methyl-pyrazol-1-yl)-N-[3-(3,5-dimethylpyrazol-1-yl)propyl]propanamide

SMILES [?]:

Cc1cc(n(n1)CCCNC(=O)CCn2cc(c(n2)C)Br)C

InChi [?]:

InChI=1/C15H22BrN5O/c1-11-9-12(2)21(18-11)7-4-6-17-15(22)5-8-20-10-14(16)13(3)19-20/h9-10H,4-8H2,1-3H3,(H,17,22)

InChi Info:

AuxInfo=1/1/N:1,22,20,8,13,9,7,14,3,16,2,4,18,17,11,21,10,6,19,15,5,12/rA:22nCCCCNNCCCNCOCCNCCCNCBrC/rB:s1;s2;d3;s4;d2s5;s5;s7;s8;s9;s10;d11;s11;s13;s14;s15;d16;s17;s15d18;s18;s17;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₅H₂₂BrN₅O
All Atoms:	44
Heavy Atoms:	22
Chiral Atoms:	0

ZAP Information [?]

Total:	10.699
Area:	574.478
Solvation:	-3.66299
Coulombic:	-26.4431

Bond Count [?]

All:	23
Single:	18
Double:	5
Rotors:	8
Chiral:	0
Rigid Segments:	6

Chemical Properties

Molecular Weight:	368.272
H-Bond Donors:	1
H-Bond Acceptors:	2
XLogP:	1.91
LogP (Chemaxon):	0.77

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