[4-[(2-cyanophenyl)methyl]-1-methylpyrazol-3-yl]carbamic acid

C13H12N4O2 — CID 174215387

IUPAC[4-[(2-cyanophenyl)methyl]-1-methylpyrazol-3-yl]carbamic acid
SMILESCn1cc(Cc2ccccc2C#N)c(NC(=O)O)n1
InChIInChI=1S/C13H12N4O2/c1-17-8-11(12(16-17)15-13(18)19)6-9-4-2-3-5-10(9)7-14/h2-5,8H,6H2,1H3,(H,15,16)(H,18,19)
InChIKeyQIGNWBJYEJWGQT-UHFFFAOYSA-N
MW256.27 g/mol
LogP1.97
Rot. Bonds3

About [4-[(2-cyanophenyl)methyl]-1-methylpyrazol-3-yl]carbamic acid

[4-[(2-cyanophenyl)methyl]-1-methylpyrazol-3-yl]carbamic acid (PubChem CID 174215387) has the molecular formula C13H12N4O2 and a molecular weight of 256.27 g/mol. Its IUPAC name is [4-[(2-cyanophenyl)methyl]-1-methylpyrazol-3-yl]carbamic acid.

Molecular Properties

Compound Name[4-[(2-cyanophenyl)methyl]-1-methylpyrazol-3-yl]carbamic acid
PubChem CID174215387
Molecular FormulaC13H12N4O2
Molecular Weight256.27 g/mol
Exact Mass256.10
IUPAC Name[4-[(2-cyanophenyl)methyl]-1-methylpyrazol-3-yl]carbamic acid
SMILESCn1cc(Cc2ccccc2C#N)c(NC(=O)O)n1
InChIInChI=1S/C13H12N4O2/c1-17-8-11(12(16-17)15-13(18)19)6-9-4-2-3-5-10(9)7-14/h2-5,8H,6H2,1H3,(H,15,16)(H,18,19)
InChIKeyQIGNWBJYEJWGQT-UHFFFAOYSA-N
XLogP1.97
TPSA90.94 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.27
LogP ≤ 51.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(2-cyanophenyl)methyl]benzonitrile
CID 19390291
2-[(1-methyl-1,2,4-triazol-3-yl)methyl]benzonitrile
CID 166100090
N-(4-cyano-1-methylpyrazol-3-yl)naphthalene-1-carboxamide
CID 104593170
N-(4-cyano-1-methylpyrazol-3-yl)-4-ethylbenzamide
CID 115672371
2-bromo-N-(4-cyano-1-methylpyrazol-3-yl)-3-methylbenzamide
CID 103857168
N-(2-cyanophenyl)-2-(1,3,5-trimethylpyrazol-4-yl)acetamide
CID 110695411
1-(4-cyano-1-methylpyrazol-3-yl)-3-(3-methylphenyl)urea
CID 104593236
N-(4-cyano-1-methylpyrazol-3-yl)-1-phenylmethanesulfonamide
CID 112547621
2-[3-(2-cyanophenyl)-2-oxopropyl]benzonitrile
CID 13459099
N-(4-cyano-1-methylpyrazol-3-yl)-2,4,5-trimethylfuran-3-carboxamide
CID 104593061
2-[(1-methyltetrazol-5-yl)methyl]benzonitrile
CID 166100100
2-(2-cyanophenyl)-N-(4-methylphenyl)acetamide
CID 134694438

Frequently Asked Questions

What is the IUPAC name of [4-[(2-cyanophenyl)methyl]-1-methylpyrazol-3-yl]carbamic acid?
The IUPAC name of [4-[(2-cyanophenyl)methyl]-1-methylpyrazol-3-yl]carbamic acid (CID 174215387) is [4-[(2-cyanophenyl)methyl]-1-methylpyrazol-3-yl]carbamic acid.
What is the SMILES notation for [4-[(2-cyanophenyl)methyl]-1-methylpyrazol-3-yl]carbamic acid?
The canonical SMILES for [4-[(2-cyanophenyl)methyl]-1-methylpyrazol-3-yl]carbamic acid is Cn1cc(Cc2ccccc2C#N)c(NC(=O)O)n1.
What is the InChIKey of [4-[(2-cyanophenyl)methyl]-1-methylpyrazol-3-yl]carbamic acid?
The InChIKey is QIGNWBJYEJWGQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N4O2/c1-17-8-11(12(16-17)15-13(18)19)6-9-4-2-3-5-10(9)7-14/h2-5,8H,6H2,1H3,(H,15,16)(H,18,19).
What are the key properties of [4-[(2-cyanophenyl)methyl]-1-methylpyrazol-3-yl]carbamic acid?
[4-[(2-cyanophenyl)methyl]-1-methylpyrazol-3-yl]carbamic acid has a molecular weight of 256.27 g/mol, XLogP of 1.97, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(2-cyanophenyl)methyl]-1-methylpyrazol-3-yl]carbamic acid is sourced from PubChem (CID 174215387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).