1-cyclohexa-1,3-dien-1-ylpyrazole-4-carbonitrile

C10H9N3 — CID 91531425

IUPAC1-cyclohexa-1,3-dien-1-ylpyrazole-4-carbonitrile
SMILESN#Cc1cnn(C2=CC=CCC2)c1
InChIInChI=1S/C10H9N3/c11-6-9-7-12-13(8-9)10-4-2-1-3-5-10/h1-2,4,7-8H,3,5H2
InChIKeyCUSLMFKZBVCTQB-UHFFFAOYSA-N
MW171.20 g/mol
LogP1.95
Rot. Bonds1

About 1-cyclohexa-1,3-dien-1-ylpyrazole-4-carbonitrile

1-cyclohexa-1,3-dien-1-ylpyrazole-4-carbonitrile (PubChem CID 91531425) has the molecular formula C10H9N3 and a molecular weight of 171.20 g/mol. Its IUPAC name is 1-cyclohexa-1,3-dien-1-ylpyrazole-4-carbonitrile.

Molecular Properties

Compound Name1-cyclohexa-1,3-dien-1-ylpyrazole-4-carbonitrile
PubChem CID91531425
Molecular FormulaC10H9N3
Molecular Weight171.20 g/mol
Exact Mass171.08
IUPAC Name1-cyclohexa-1,3-dien-1-ylpyrazole-4-carbonitrile
SMILESN#Cc1cnn(C2=CC=CCC2)c1
InChIInChI=1S/C10H9N3/c11-6-9-7-12-13(8-9)10-4-2-1-3-5-10/h1-2,4,7-8H,3,5H2
InChIKeyCUSLMFKZBVCTQB-UHFFFAOYSA-N
XLogP1.95
TPSA41.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500171.20
LogP ≤ 51.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

6-Fluoro-6-pyrazol-1-ylcyclohexa-2,4-diene-1-carbonitrile
CID 69480663
1-(4-Fluorocyclohexa-1,3-dien-1-yl)pyrazole
CID 163944401
6H-pyrazolo[1,2-a]indazol-4-ium
CID 57286573
4-Methyl-1-(2-methylbenzene-5-id-1-yl)pyrazole;yttrium
CID 57678902
1-(2-Ethylbenzene-6-id-1-yl)pyrazole;platinum
CID 57729485
1-(2-Ethylbenzene-6-id-1-yl)pyrazole;iridium
CID 57729525
Iridium;2-pyrazol-1-ylbenzene-3-ide-1-carbonitrile
CID 57729545
Platinum;1-(2-propan-2-ylbenzene-6-id-1-yl)pyrazole
CID 57729579
Iridium;1-(2-propan-2-ylbenzene-6-id-1-yl)pyrazole
CID 57729632
Platinum;2-pyrazol-1-ylbenzene-3-ide-1-carbonitrile
CID 57729734
1-(3-Ethyl-4-methylbenzene-2-id-1-yl)pyrazole;iridium
CID 58621286
1-(3,4-Dimethylcyclohexa-1,5-dien-1-yl)pyrazole
CID 58801195

Frequently Asked Questions

What is the IUPAC name of 1-cyclohexa-1,3-dien-1-ylpyrazole-4-carbonitrile?
The IUPAC name of 1-cyclohexa-1,3-dien-1-ylpyrazole-4-carbonitrile (CID 91531425) is 1-cyclohexa-1,3-dien-1-ylpyrazole-4-carbonitrile.
What is the SMILES notation for 1-cyclohexa-1,3-dien-1-ylpyrazole-4-carbonitrile?
The canonical SMILES for 1-cyclohexa-1,3-dien-1-ylpyrazole-4-carbonitrile is N#Cc1cnn(C2=CC=CCC2)c1.
What is the InChIKey of 1-cyclohexa-1,3-dien-1-ylpyrazole-4-carbonitrile?
The InChIKey is CUSLMFKZBVCTQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9N3/c11-6-9-7-12-13(8-9)10-4-2-1-3-5-10/h1-2,4,7-8H,3,5H2.
What are the key properties of 1-cyclohexa-1,3-dien-1-ylpyrazole-4-carbonitrile?
1-cyclohexa-1,3-dien-1-ylpyrazole-4-carbonitrile has a molecular weight of 171.20 g/mol, XLogP of 1.95, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclohexa-1,3-dien-1-ylpyrazole-4-carbonitrile is sourced from PubChem (CID 91531425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).