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Chemical ID: 7163236

Chemical ID:

7163236

Name [?]:

2,5-bis[(1-methylpyrazol-3-yl)methylene]cyclopentan-1-one

SMILES [?]:

Cn1ccc(n1)C=C2CCC(=Cc3ccn(n3)C)C2=O

InChi [?]:

InChI=1/C15H16N4O/c1-18-7-5-13(16-18)9-11-3-4-12(15(11)20)10-14-6-8-19(2)17-14/h5-10H,3-4H2,1-2H3

InChi Info:

AuxInfo=1/0/N:1,18,9,10,4,14,3,15,7,12,8,11,5,13,19,6,17,2,16,20/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(16,17)(18,19)/rA:20nCNCCCNCCCCCCCCCNNCCO/rB:s1;s2;d3;s4;s2d5;s5;w7;s8;s9;s10;w11;s12;s13;d14;s15;d13s16;s16;s8s11;d19;/rC:;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₅H₁₆N₄O
All Atoms:	36
Heavy Atoms:	20
Chiral Atoms:	0

ZAP Information [?]

Total:	6.86042
Area:	458.661
Solvation:	-4.6061
Coulombic:	-12.685

Bond Count [?]

All:	22
Single:	15
Double:	7
Rotors:	2
Chiral:	2
Rigid Segments:	3

Chemical Properties

Molecular Weight:	268.314
H-Bond Donors:	0
H-Bond Acceptors:	1
XLogP:	0.84
LogP (Chemaxon):	1.67

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