1-(4-cyano-4-methylpentyl)-5-methylpyrazole-4-carboxylic acid

C12H17N3O2 — CID 65255882

IUPAC1-(4-cyano-4-methylpentyl)-5-methylpyrazole-4-carboxylic acid
SMILESCc1c(C(=O)O)cnn1CCCC(C)(C)C#N
InChIInChI=1S/C12H17N3O2/c1-9-10(11(16)17)7-14-15(9)6-4-5-12(2,3)8-13/h7H,4-6H2,1-3H3,(H,16,17)
InChIKeyAOZQIUUPBVWXSR-UHFFFAOYSA-N
MW235.29 g/mol
LogP2.22
Rot. Bonds5

About 1-(4-cyano-4-methylpentyl)-5-methylpyrazole-4-carboxylic acid

1-(4-cyano-4-methylpentyl)-5-methylpyrazole-4-carboxylic acid (PubChem CID 65255882) has the molecular formula C12H17N3O2 and a molecular weight of 235.29 g/mol. Its IUPAC name is 1-(4-cyano-4-methylpentyl)-5-methylpyrazole-4-carboxylic acid.

Molecular Properties

Compound Name1-(4-cyano-4-methylpentyl)-5-methylpyrazole-4-carboxylic acid
PubChem CID65255882
Molecular FormulaC12H17N3O2
Molecular Weight235.29 g/mol
Exact Mass235.13
IUPAC Name1-(4-cyano-4-methylpentyl)-5-methylpyrazole-4-carboxylic acid
SMILESCc1c(C(=O)O)cnn1CCCC(C)(C)C#N
InChIInChI=1S/C12H17N3O2/c1-9-10(11(16)17)7-14-15(9)6-4-5-12(2,3)8-13/h7H,4-6H2,1-3H3,(H,16,17)
InChIKeyAOZQIUUPBVWXSR-UHFFFAOYSA-N
XLogP2.22
TPSA78.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.29
LogP ≤ 52.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-methyl-3-(trifluoromethyl)-1H-pyrazole-4-carboxylic acid
CID 2775665
3-(Difluoromethyl)-1-methyl-1H-pyrazole-4-carboxylic acid
CID 18983008
1,5-Dimethyl-1H-pyrazole-4-carboxylic acid
CID 1273303
1,3-dimethyl-1H-pyrazole-4-carboxylic acid
CID 1273304
5-Methyl-1-propyl-1H-pyrazole-4-carboxylic acid
CID 646418
1-tert-Butyl-5-(trifluoromethyl)-1H-pyrazole-4-carboxylic acid
CID 1482039
1-Methyl-5-(trifluoromethyl)pyrazole-4-carboxylic Acid
CID 2807771
1-Ethyl-3-methyl-1H-pyrazole-4-carboxylic acid
CID 1075881
1-ethyl-5-methyl-1H-pyrazole-4-carboxylic acid
CID 1075882
1-methyl-3-(propan-2-yl)-1H-pyrazole-4-carboxylic acid
CID 14277922
1-tert-butyl-5-ethyl-1H-pyrazole-4-carboxylic acid
CID 39869100
5-methyl-1-(pentan-3-yl)-1H-pyrazole-4-carboxylic acid
CID 61270534

Frequently Asked Questions

What is the IUPAC name of 1-(4-cyano-4-methylpentyl)-5-methylpyrazole-4-carboxylic acid?
The IUPAC name of 1-(4-cyano-4-methylpentyl)-5-methylpyrazole-4-carboxylic acid (CID 65255882) is 1-(4-cyano-4-methylpentyl)-5-methylpyrazole-4-carboxylic acid.
What is the SMILES notation for 1-(4-cyano-4-methylpentyl)-5-methylpyrazole-4-carboxylic acid?
The canonical SMILES for 1-(4-cyano-4-methylpentyl)-5-methylpyrazole-4-carboxylic acid is Cc1c(C(=O)O)cnn1CCCC(C)(C)C#N.
What is the InChIKey of 1-(4-cyano-4-methylpentyl)-5-methylpyrazole-4-carboxylic acid?
The InChIKey is AOZQIUUPBVWXSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3O2/c1-9-10(11(16)17)7-14-15(9)6-4-5-12(2,3)8-13/h7H,4-6H2,1-3H3,(H,16,17).
What are the key properties of 1-(4-cyano-4-methylpentyl)-5-methylpyrazole-4-carboxylic acid?
1-(4-cyano-4-methylpentyl)-5-methylpyrazole-4-carboxylic acid has a molecular weight of 235.29 g/mol, XLogP of 2.22, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-cyano-4-methylpentyl)-5-methylpyrazole-4-carboxylic acid is sourced from PubChem (CID 65255882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).