1-(4-butylphenyl)pyrazole-4-carboxylic acid

C14H16N2O2 — CID 82365506

IUPAC1-(4-butylphenyl)pyrazole-4-carboxylic acid
SMILESCCCCc1ccc(-n2cc(C(=O)O)cn2)cc1
InChIInChI=1S/C14H16N2O2/c1-2-3-4-11-5-7-13(8-6-11)16-10-12(9-15-16)14(17)18/h5-10H,2-4H2,1H3,(H,17,18)
InChIKeyOFGQRQNPXAWCBQ-UHFFFAOYSA-N
MW244.29 g/mol
LogP2.91
Rot. Bonds5

About 1-(4-butylphenyl)pyrazole-4-carboxylic acid

1-(4-butylphenyl)pyrazole-4-carboxylic acid (PubChem CID 82365506) has the molecular formula C14H16N2O2 and a molecular weight of 244.29 g/mol. Its IUPAC name is 1-(4-butylphenyl)pyrazole-4-carboxylic acid.

Molecular Properties

Compound Name1-(4-butylphenyl)pyrazole-4-carboxylic acid
PubChem CID82365506
Molecular FormulaC14H16N2O2
Molecular Weight244.29 g/mol
Exact Mass244.12
IUPAC Name1-(4-butylphenyl)pyrazole-4-carboxylic acid
SMILESCCCCc1ccc(-n2cc(C(=O)O)cn2)cc1
InChIInChI=1S/C14H16N2O2/c1-2-3-4-11-5-7-13(8-6-11)16-10-12(9-15-16)14(17)18/h5-10H,2-4H2,1H3,(H,17,18)
InChIKeyOFGQRQNPXAWCBQ-UHFFFAOYSA-N
XLogP2.91
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.29
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(4-ethylphenyl)pyrazole-4-carboxylic acid
CID 82365536
4-butylbenzoic acid;zinc
CID 175174767
1-(4-butylphenyl)pyrazole-4-carbaldehyde
CID 26183395
1-(4-ethoxycarbonylphenyl)pyrazole-4-carboxylic acid
CID 82365495
1-(4-butylphenyl)-3-(1-phenylpyrazol-4-yl)urea
CID 153390159
1-(4-bromophenyl)pyrazole-4-carboxylic acid
CID 11601417
CID 69445910
CID 69445910
4-(4-butylphenyl)benzoic acid;ethane
CID 144633228
1-(1-phenylpyrazol-4-yl)heptan-1-one
CID 114752131
1-(1-phenylpyrazol-4-yl)butan-1-one
CID 43161927
2-[1-(4-butylphenyl)triazol-4-yl]acetic acid
CID 112519149
N-[(3aS,5R,6R,7aR)-2-[[1-(4-butylphenyl)pyrazol-4-yl]methyl]-6-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]acetamide
CID 172667707

Frequently Asked Questions

What is the IUPAC name of 1-(4-butylphenyl)pyrazole-4-carboxylic acid?
The IUPAC name of 1-(4-butylphenyl)pyrazole-4-carboxylic acid (CID 82365506) is 1-(4-butylphenyl)pyrazole-4-carboxylic acid.
What is the SMILES notation for 1-(4-butylphenyl)pyrazole-4-carboxylic acid?
The canonical SMILES for 1-(4-butylphenyl)pyrazole-4-carboxylic acid is CCCCc1ccc(-n2cc(C(=O)O)cn2)cc1.
What is the InChIKey of 1-(4-butylphenyl)pyrazole-4-carboxylic acid?
The InChIKey is OFGQRQNPXAWCBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2O2/c1-2-3-4-11-5-7-13(8-6-11)16-10-12(9-15-16)14(17)18/h5-10H,2-4H2,1H3,(H,17,18).
What are the key properties of 1-(4-butylphenyl)pyrazole-4-carboxylic acid?
1-(4-butylphenyl)pyrazole-4-carboxylic acid has a molecular weight of 244.29 g/mol, XLogP of 2.91, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-butylphenyl)pyrazole-4-carboxylic acid is sourced from PubChem (CID 82365506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).