1-(2-methylidenebutyl)pyrazole-4-carboxylic acid

C9H12N2O2 — CID 66045018

IUPAC1-(2-methylidenebutyl)pyrazole-4-carboxylic acid
SMILESC=C(CC)Cn1cc(C(=O)O)cn1
InChIInChI=1S/C9H12N2O2/c1-3-7(2)5-11-6-8(4-10-11)9(12)13/h4,6H,2-3,5H2,1H3,(H,12,13)
InChIKeyRTUYJLHUDIWCOU-UHFFFAOYSA-N
MW180.21 g/mol
LogP1.55
Rot. Bonds4

About 1-(2-methylidenebutyl)pyrazole-4-carboxylic acid

1-(2-methylidenebutyl)pyrazole-4-carboxylic acid (PubChem CID 66045018) has the molecular formula C9H12N2O2 and a molecular weight of 180.21 g/mol. Its IUPAC name is 1-(2-methylidenebutyl)pyrazole-4-carboxylic acid.

Molecular Properties

Compound Name1-(2-methylidenebutyl)pyrazole-4-carboxylic acid
PubChem CID66045018
Molecular FormulaC9H12N2O2
Molecular Weight180.21 g/mol
Exact Mass180.09
IUPAC Name1-(2-methylidenebutyl)pyrazole-4-carboxylic acid
SMILESC=C(CC)Cn1cc(C(=O)O)cn1
InChIInChI=1S/C9H12N2O2/c1-3-7(2)5-11-6-8(4-10-11)9(12)13/h4,6H,2-3,5H2,1H3,(H,12,13)
InChIKeyRTUYJLHUDIWCOU-UHFFFAOYSA-N
XLogP1.55
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.21
LogP ≤ 51.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

1-(3,3-dimethyl-2-oxobutyl)pyrazole-4-carboxylic acid
CID 121200111
1-[(Z)-3-chloro-2-methylprop-2-enyl]pyrazole-4-carboxylic acid
CID 106438903
1-(2,2-difluoropropyl)pyrazole-4-carboxylic acid
CID 84662382
1-[(E)-but-2-enyl]pyrazole-4-carboxylic acid
CID 43565379
1-[2-(3-methylbutylamino)-2-oxoethyl]pyrazole-4-carboxylic acid
CID 19622293
1-[2-[(1-ethyl-5-methylpyrazol-4-yl)methylamino]-2-oxoethyl]pyrazole-4-carboxylic acid
CID 19622343
1-[2-(3-methoxypropylamino)-2-oxoethyl]pyrazole-4-carboxylic acid
CID 19622294
1-[2-(4-acetylanilino)-2-oxoethyl]pyrazole-4-carboxylic acid
CID 19502529
1-(cyanomethyl)pyrazole-4-carboxylic acid
CID 43565339
1-(2-morpholin-4-yl-2-oxoethyl)pyrazole-4-carboxylic acid
CID 19622291
1-[2-(cyclooctylamino)-2-oxoethyl]pyrazole-4-carboxylic acid
CID 19622340
1-[2-(propan-2-ylamino)ethyl]pyrazole-4-carboxylic acid
CID 162751377

Frequently Asked Questions

What is the IUPAC name of 1-(2-methylidenebutyl)pyrazole-4-carboxylic acid?
The IUPAC name of 1-(2-methylidenebutyl)pyrazole-4-carboxylic acid (CID 66045018) is 1-(2-methylidenebutyl)pyrazole-4-carboxylic acid.
What is the SMILES notation for 1-(2-methylidenebutyl)pyrazole-4-carboxylic acid?
The canonical SMILES for 1-(2-methylidenebutyl)pyrazole-4-carboxylic acid is C=C(CC)Cn1cc(C(=O)O)cn1.
What is the InChIKey of 1-(2-methylidenebutyl)pyrazole-4-carboxylic acid?
The InChIKey is RTUYJLHUDIWCOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12N2O2/c1-3-7(2)5-11-6-8(4-10-11)9(12)13/h4,6H,2-3,5H2,1H3,(H,12,13).
What are the key properties of 1-(2-methylidenebutyl)pyrazole-4-carboxylic acid?
1-(2-methylidenebutyl)pyrazole-4-carboxylic acid has a molecular weight of 180.21 g/mol, XLogP of 1.55, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methylidenebutyl)pyrazole-4-carboxylic acid is sourced from PubChem (CID 66045018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).