1-pyridin-3-ylpyrazole-4-carbonitrile;1-pyridin-3-ylpyrazole-4-carboxylic acid

C18H13N7O2 — CID 160900879

IUPAC1-pyridin-3-ylpyrazole-4-carbonitrile;1-pyridin-3-ylpyrazole-4-carboxylic acid
SMILESN#Cc1cnn(-c2cccnc2)c1.O=C(O)c1cnn(-c2cccnc2)c1
InChIInChI=1S/C9H6N4.C9H7N3O2/c10-4-8-5-12-13(7-8)9-2-1-3-11-6-9;13-9(14)7-4-11-12(6-7)8-2-1-3-10-5-8/h1-3,5-7H;1-6H,(H,13,14)
InChIKeySPMFVUJFGBHWJK-UHFFFAOYSA-N
MW359.35 g/mol
LogP2.10
Rot. Bonds3

About 1-pyridin-3-ylpyrazole-4-carbonitrile;1-pyridin-3-ylpyrazole-4-carboxylic acid

1-pyridin-3-ylpyrazole-4-carbonitrile;1-pyridin-3-ylpyrazole-4-carboxylic acid (PubChem CID 160900879) has the molecular formula C18H13N7O2 and a molecular weight of 359.35 g/mol. Its IUPAC name is 1-pyridin-3-ylpyrazole-4-carbonitrile;1-pyridin-3-ylpyrazole-4-carboxylic acid.

Molecular Properties

Compound Name1-pyridin-3-ylpyrazole-4-carbonitrile;1-pyridin-3-ylpyrazole-4-carboxylic acid
PubChem CID160900879
Molecular FormulaC18H13N7O2
Molecular Weight359.35 g/mol
Exact Mass359.11
IUPAC Name1-pyridin-3-ylpyrazole-4-carbonitrile;1-pyridin-3-ylpyrazole-4-carboxylic acid
SMILESN#Cc1cnn(-c2cccnc2)c1.O=C(O)c1cnn(-c2cccnc2)c1
InChIInChI=1S/C9H6N4.C9H7N3O2/c10-4-8-5-12-13(7-8)9-2-1-3-11-6-9;13-9(14)7-4-11-12(6-7)8-2-1-3-10-5-8/h1-3,5-7H;1-6H,(H,13,14)
InChIKeySPMFVUJFGBHWJK-UHFFFAOYSA-N
XLogP2.10
TPSA122.51 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.35
LogP ≤ 52.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

1-(pyridin-4-yl)-1H-pyrazole-4-carboxylic acid
CID 43543012
1-(pyridin-3-yl)-1H-pyrazole-4-carboxylic acid hydrochloride
CID 71756061
1-(Pyridin-3-yl)-1H-pyrazole-4-carboxylic acid
CID 54593071
1-[5-Cyano-6-(2-fluorophenyl)-3-pyridinyl]pyrazole-4-carboxylic acid
CID 86300749
1-[5-Cyano-6-(2-fluoro-5-methylphenyl)-3-pyridinyl]pyrazole-4-carboxylic acid
CID 86300876
1-[5-Cyano-6-(2-fluoro-4-methylphenyl)-3-pyridinyl]pyrazole-4-carboxylic acid
CID 86300877
1-[5-Cyano-6-(2,5-difluorophenyl)-3-pyridinyl]pyrazole-4-carboxylic acid
CID 86300878
1-[5-Cyano-6-(2,3-difluorophenyl)-3-pyridinyl]pyrazole-4-carboxylic acid
CID 86300879
1-[5-Cyano-6-(4-fluoro-3-methylphenyl)-3-pyridinyl]pyrazole-4-carboxylic acid
CID 86300880
1-[5-Cyano-6-(3-fluoro-4-methylphenyl)-3-pyridinyl]pyrazole-4-carboxylic acid
CID 86300881
1-[5-Cyano-6-(2,4-difluorophenyl)-3-pyridinyl]pyrazole-4-carboxylic acid
CID 86301021
5-Fluoro-1-pyridin-3-ylpyrazole-4-carboxylic acid
CID 150017109

Frequently Asked Questions

What is the IUPAC name of 1-pyridin-3-ylpyrazole-4-carbonitrile;1-pyridin-3-ylpyrazole-4-carboxylic acid?
The IUPAC name of 1-pyridin-3-ylpyrazole-4-carbonitrile;1-pyridin-3-ylpyrazole-4-carboxylic acid (CID 160900879) is 1-pyridin-3-ylpyrazole-4-carbonitrile;1-pyridin-3-ylpyrazole-4-carboxylic acid.
What is the SMILES notation for 1-pyridin-3-ylpyrazole-4-carbonitrile;1-pyridin-3-ylpyrazole-4-carboxylic acid?
The canonical SMILES for 1-pyridin-3-ylpyrazole-4-carbonitrile;1-pyridin-3-ylpyrazole-4-carboxylic acid is N#Cc1cnn(-c2cccnc2)c1.O=C(O)c1cnn(-c2cccnc2)c1.
What is the InChIKey of 1-pyridin-3-ylpyrazole-4-carbonitrile;1-pyridin-3-ylpyrazole-4-carboxylic acid?
The InChIKey is SPMFVUJFGBHWJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6N4.C9H7N3O2/c10-4-8-5-12-13(7-8)9-2-1-3-11-6-9;13-9(14)7-4-11-12(6-7)8-2-1-3-10-5-8/h1-3,5-7H;1-6H,(H,13,14).
What are the key properties of 1-pyridin-3-ylpyrazole-4-carbonitrile;1-pyridin-3-ylpyrazole-4-carboxylic acid?
1-pyridin-3-ylpyrazole-4-carbonitrile;1-pyridin-3-ylpyrazole-4-carboxylic acid has a molecular weight of 359.35 g/mol, XLogP of 2.10, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-pyridin-3-ylpyrazole-4-carbonitrile;1-pyridin-3-ylpyrazole-4-carboxylic acid is sourced from PubChem (CID 160900879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).