3-methylpyrazole-1-carbonitrile

C5H5N3 — CID 12566431

IUPAC3-methylpyrazole-1-carbonitrile
SMILESCc1ccn(C#N)n1
InChIInChI=1S/C5H5N3/c1-5-2-3-8(4-6)7-5/h2-3H,1H3
InChIKeyYCBKAZMPEUCRRX-UHFFFAOYSA-N
MW107.12 g/mol
LogP0.52
Rot. Bonds

About 3-methylpyrazole-1-carbonitrile

3-methylpyrazole-1-carbonitrile (PubChem CID 12566431) has the molecular formula C5H5N3 and a molecular weight of 107.12 g/mol. Its IUPAC name is 3-methylpyrazole-1-carbonitrile.

Molecular Properties

Compound Name3-methylpyrazole-1-carbonitrile
PubChem CID12566431
Molecular FormulaC5H5N3
Molecular Weight107.12 g/mol
Exact Mass107.05
IUPAC Name3-methylpyrazole-1-carbonitrile
SMILESCc1ccn(C#N)n1
InChIInChI=1S/C5H5N3/c1-5-2-3-8(4-6)7-5/h2-3H,1H3
InChIKeyYCBKAZMPEUCRRX-UHFFFAOYSA-N
XLogP0.52
TPSA41.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500107.12
LogP ≤ 50.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1H-Pyrazole, 1,3-dimethyl-
CID 79096
3(or 5)-Methyl-1H-pyrazole-1-carboxamide
CID 242452
(1-Methyl-1H-pyrazol-5-yl)methanamine
CID 7019421
1,5-Dimethylpyrazole
CID 136502
N-Hydroxymethyl-3-methylpyrazole
CID 127159
3-(Chloromethyl)-1-methyl-1H-pyrazole
CID 423923
1-(2-Chloroethyl)-3-methyl-1H-pyrazole
CID 13764853
1-Methyl-5-(trifluoromethyl)-1H-pyrazole
CID 15420922
1-Methyl-1H-pyrazole-3-carbonitrile
CID 12747510
3-Ethenyl-1,2-dimethylpyrazol-1-ium
CID 170067118
3-methyl-1H-pyrazole-1-carboximidamide
CID 14833242
3-methyl-1H-pyrazole-1-carboximidamide hydrochloride
CID 45261134

Frequently Asked Questions

What is the IUPAC name of 3-methylpyrazole-1-carbonitrile?
The IUPAC name of 3-methylpyrazole-1-carbonitrile (CID 12566431) is 3-methylpyrazole-1-carbonitrile.
What is the SMILES notation for 3-methylpyrazole-1-carbonitrile?
The canonical SMILES for 3-methylpyrazole-1-carbonitrile is Cc1ccn(C#N)n1.
What is the InChIKey of 3-methylpyrazole-1-carbonitrile?
The InChIKey is YCBKAZMPEUCRRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H5N3/c1-5-2-3-8(4-6)7-5/h2-3H,1H3.
What are the key properties of 3-methylpyrazole-1-carbonitrile?
3-methylpyrazole-1-carbonitrile has a molecular weight of 107.12 g/mol, XLogP of 0.52, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methylpyrazole-1-carbonitrile is sourced from PubChem (CID 12566431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).