acetonitrile;4,5-dimethyl-1H-pyrazole-3-carboxylic acid

C8H11N3O2 — CID 158748377

IUPACacetonitrile;4,5-dimethyl-1H-pyrazole-3-carboxylic acid
SMILESCC#N.Cc1[nH]nc(C(=O)O)c1C
InChIInChI=1S/C6H8N2O2.C2H3N/c1-3-4(2)7-8-5(3)6(9)10;1-2-3/h1-2H3,(H,7,8)(H,9,10);1H3
InChIKeyINDULPQPGPVJMS-UHFFFAOYSA-N
MW181.19 g/mol
LogP1.25
Rot. Bonds1

About acetonitrile;4,5-dimethyl-1H-pyrazole-3-carboxylic acid

acetonitrile;4,5-dimethyl-1H-pyrazole-3-carboxylic acid (PubChem CID 158748377) has the molecular formula C8H11N3O2 and a molecular weight of 181.19 g/mol. Its IUPAC name is acetonitrile;4,5-dimethyl-1H-pyrazole-3-carboxylic acid.

Molecular Properties

Compound Nameacetonitrile;4,5-dimethyl-1H-pyrazole-3-carboxylic acid
PubChem CID158748377
Molecular FormulaC8H11N3O2
Molecular Weight181.19 g/mol
Exact Mass181.09
IUPAC Nameacetonitrile;4,5-dimethyl-1H-pyrazole-3-carboxylic acid
SMILESCC#N.Cc1[nH]nc(C(=O)O)c1C
InChIInChI=1S/C6H8N2O2.C2H3N/c1-3-4(2)7-8-5(3)6(9)10;1-2-3/h1-2H3,(H,7,8)(H,9,10);1H3
InChIKeyINDULPQPGPVJMS-UHFFFAOYSA-N
XLogP1.25
TPSA89.77 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.19
LogP ≤ 51.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

4,5-dimethyl-1H-pyrazole-3-carbothioic S-acid
CID 166818437
4,5-dimethyl-1H-pyrazole-3-carbonyl isothiocyanate
CID 131999966
4,5-dimethyl-N-prop-2-ynyl-1H-pyrazole-3-carboxamide
CID 130686848
N-ethyl-4,5-dimethyl-1H-pyrazole-3-carboxamide
CID 126996863
4-methyl-5-propyl-1H-pyrazole-3-carboxylic acid
CID 70208917
ethane;ethyl 4,5-dimethyl-1H-pyrazole-3-carboxylate
CID 145047369
4-(cyclopropylamino)-5-methyl-1H-pyrazole-3-carboxylic acid
CID 83696328
2-methylpropyl 4,5-dimethyl-1H-pyrazole-3-carboxylate
CID 176935377
N-(2-methoxyethyl)-4,5-dimethyl-1H-pyrazole-3-carboxamide
CID 110849199
4,5-dimethyl-1,2-oxazole-3-carboxylic acid
CID 7018552
5-methyl-4-(2-methylphenyl)-1H-pyrazole-3-carboxylic acid
CID 82471436
(2R)-2-[(4,5-dimethyl-1H-pyrazole-3-carbonyl)amino]-4-methylpentanoic acid
CID 110835300

Frequently Asked Questions

What is the IUPAC name of acetonitrile;4,5-dimethyl-1H-pyrazole-3-carboxylic acid?
The IUPAC name of acetonitrile;4,5-dimethyl-1H-pyrazole-3-carboxylic acid (CID 158748377) is acetonitrile;4,5-dimethyl-1H-pyrazole-3-carboxylic acid.
What is the SMILES notation for acetonitrile;4,5-dimethyl-1H-pyrazole-3-carboxylic acid?
The canonical SMILES for acetonitrile;4,5-dimethyl-1H-pyrazole-3-carboxylic acid is CC#N.Cc1[nH]nc(C(=O)O)c1C.
What is the InChIKey of acetonitrile;4,5-dimethyl-1H-pyrazole-3-carboxylic acid?
The InChIKey is INDULPQPGPVJMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H8N2O2.C2H3N/c1-3-4(2)7-8-5(3)6(9)10;1-2-3/h1-2H3,(H,7,8)(H,9,10);1H3.
What are the key properties of acetonitrile;4,5-dimethyl-1H-pyrazole-3-carboxylic acid?
acetonitrile;4,5-dimethyl-1H-pyrazole-3-carboxylic acid has a molecular weight of 181.19 g/mol, XLogP of 1.25, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for acetonitrile;4,5-dimethyl-1H-pyrazole-3-carboxylic acid is sourced from PubChem (CID 158748377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).