5-[(3-cyanoanilino)methyl]-1-methylpyrazole-4-carboxylic acid

C13H12N4O2 — CID 116630638

IUPAC5-[(3-cyanoanilino)methyl]-1-methylpyrazole-4-carboxylic acid
SMILESCn1ncc(C(=O)O)c1CNc1cccc(C#N)c1
InChIInChI=1S/C13H12N4O2/c1-17-12(11(7-16-17)13(18)19)8-15-10-4-2-3-9(5-10)6-14/h2-5,7,15H,8H2,1H3,(H,18,19)
InChIKeyWFPQOFNIRRVONY-UHFFFAOYSA-N
MW256.27 g/mol
LogP1.60
Rot. Bonds4

About 5-[(3-cyanoanilino)methyl]-1-methylpyrazole-4-carboxylic acid

5-[(3-cyanoanilino)methyl]-1-methylpyrazole-4-carboxylic acid (PubChem CID 116630638) has the molecular formula C13H12N4O2 and a molecular weight of 256.27 g/mol. Its IUPAC name is 5-[(3-cyanoanilino)methyl]-1-methylpyrazole-4-carboxylic acid.

Molecular Properties

Compound Name5-[(3-cyanoanilino)methyl]-1-methylpyrazole-4-carboxylic acid
PubChem CID116630638
Molecular FormulaC13H12N4O2
Molecular Weight256.27 g/mol
Exact Mass256.10
IUPAC Name5-[(3-cyanoanilino)methyl]-1-methylpyrazole-4-carboxylic acid
SMILESCn1ncc(C(=O)O)c1CNc1cccc(C#N)c1
InChIInChI=1S/C13H12N4O2/c1-17-12(11(7-16-17)13(18)19)8-15-10-4-2-3-9(5-10)6-14/h2-5,7,15H,8H2,1H3,(H,18,19)
InChIKeyWFPQOFNIRRVONY-UHFFFAOYSA-N
XLogP1.60
TPSA90.94 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.27
LogP ≤ 51.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

5-[(2,4-difluoroanilino)methyl]-1-methylpyrazole-4-carboxylic acid
CID 116630662
5-[(2,5-dimethylanilino)methyl]-1-methylpyrazole-4-carboxylic acid
CID 116630697
5-[(5-chloro-2-fluoroanilino)methyl]-1-methylpyrazole-4-carboxylic acid
CID 116630778
ethyl 5-[(3-cyanobenzoyl)amino]-1-methylpyrazole-4-carboxylate
CID 108738870
3-[(3-cyanoanilino)methyl]thiophene-2-carboxylic acid
CID 103234348
methyl 2-[(3-cyanoanilino)methyl]benzoate
CID 43762462
2-[2-(3-cyanoanilino)-2-oxoethyl]benzoic acid
CID 53368897
3-[(5-chloro-1,3-dimethylpyrazol-4-yl)methylamino]benzonitrile
CID 115884776
3-(ethylamino)benzonitrile;3-oxobutanoic acid
CID 174667685
3-[(3-ethylimidazol-4-yl)methylamino]benzonitrile
CID 66119257
3-[(6-methylimidazo[2,1-b][1,3]thiazol-5-yl)methylamino]benzonitrile
CID 43762471
5-[[1-(3-fluorophenyl)ethylamino]methyl]-1-methylpyrazole-4-carboxylic acid
CID 116630989

Frequently Asked Questions

What is the IUPAC name of 5-[(3-cyanoanilino)methyl]-1-methylpyrazole-4-carboxylic acid?
The IUPAC name of 5-[(3-cyanoanilino)methyl]-1-methylpyrazole-4-carboxylic acid (CID 116630638) is 5-[(3-cyanoanilino)methyl]-1-methylpyrazole-4-carboxylic acid.
What is the SMILES notation for 5-[(3-cyanoanilino)methyl]-1-methylpyrazole-4-carboxylic acid?
The canonical SMILES for 5-[(3-cyanoanilino)methyl]-1-methylpyrazole-4-carboxylic acid is Cn1ncc(C(=O)O)c1CNc1cccc(C#N)c1.
What is the InChIKey of 5-[(3-cyanoanilino)methyl]-1-methylpyrazole-4-carboxylic acid?
The InChIKey is WFPQOFNIRRVONY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N4O2/c1-17-12(11(7-16-17)13(18)19)8-15-10-4-2-3-9(5-10)6-14/h2-5,7,15H,8H2,1H3,(H,18,19).
What are the key properties of 5-[(3-cyanoanilino)methyl]-1-methylpyrazole-4-carboxylic acid?
5-[(3-cyanoanilino)methyl]-1-methylpyrazole-4-carboxylic acid has a molecular weight of 256.27 g/mol, XLogP of 1.60, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3-cyanoanilino)methyl]-1-methylpyrazole-4-carboxylic acid is sourced from PubChem (CID 116630638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).