1-[3-cyano-4-(2-methylpropoxy)phenyl]pyrazole-4-carboxylic acid

C15H15N3O3 — CID 15407382

IUPAC1-[3-cyano-4-(2-methylpropoxy)phenyl]pyrazole-4-carboxylic acid
SMILESCC(C)COc1ccc(-n2cc(C(=O)O)cn2)cc1C#N
InChIInChI=1S/C15H15N3O3/c1-10(2)9-21-14-4-3-13(5-11(14)6-16)18-8-12(7-17-18)15(19)20/h3-5,7-8,10H,9H2,1-2H3,(H,19,20)
InChIKeyARVOJZNLBNQCMK-UHFFFAOYSA-N
MW285.30 g/mol
LogP2.48
Rot. Bonds5

About 1-[3-cyano-4-(2-methylpropoxy)phenyl]pyrazole-4-carboxylic acid

1-[3-cyano-4-(2-methylpropoxy)phenyl]pyrazole-4-carboxylic acid (PubChem CID 15407382) has the molecular formula C15H15N3O3 and a molecular weight of 285.30 g/mol. Its IUPAC name is 1-[3-cyano-4-(2-methylpropoxy)phenyl]pyrazole-4-carboxylic acid.

Molecular Properties

Compound Name1-[3-cyano-4-(2-methylpropoxy)phenyl]pyrazole-4-carboxylic acid
PubChem CID15407382
Molecular FormulaC15H15N3O3
Molecular Weight285.30 g/mol
Exact Mass285.11
IUPAC Name1-[3-cyano-4-(2-methylpropoxy)phenyl]pyrazole-4-carboxylic acid
SMILESCC(C)COc1ccc(-n2cc(C(=O)O)cn2)cc1C#N
InChIInChI=1S/C15H15N3O3/c1-10(2)9-21-14-4-3-13(5-11(14)6-16)18-8-12(7-17-18)15(19)20/h3-5,7-8,10H,9H2,1-2H3,(H,19,20)
InChIKeyARVOJZNLBNQCMK-UHFFFAOYSA-N
XLogP2.48
TPSA88.14 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.30
LogP ≤ 52.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

Niraxostat
CID 449035
1-(4-Butoxy-3-cyanophenyl)pyrazole-4-carboxylic acid
CID 15407387
1-[3-Cyano-4-(2,2-dimethylpropoxy)phenyl]-3-methylpyrazole-4-carboxylic acid
CID 141532555
1-(3-Cyano-4-propan-2-yloxyphenyl)-3-methylpyrazole-4-carboxylic acid
CID 141532562
1-(3-Bromo-4-isobutoxy-phenyl)-1H-pyrazole-4-carboxylic acid
CID 44382496
1-[3-Cyano-4-(2-dimethylamino-ethoxy)-phenyl]-1H-pyrazole-4-carboxylic acid
CID 44382582
1-(3-Cyano-4-octyloxy-phenyl)-1H-pyrazole-4-carboxylic acid
CID 44382634
1-(3-Cyano-4-hydroxy-phenyl)-1H-pyrazole-4-carboxylic acid
CID 44382675
1-(3-Cyano-4-methoxy-phenyl)-1H-pyrazole-4-carboxylic acid
CID 44382766
4-[3-[1-(3-Cyano-4-propan-2-yloxyphenyl)pyrazol-4-yl]-2-ethylphenyl]butanoic acid
CID 70682167
1-[3-Cyano-4-[(2-methoxyphenyl)methoxy]phenyl]triazole-4-carboxylic acid
CID 137648061
1-(3-Cyano-4-octoxyphenyl)triazole-4-carboxylic acid
CID 137658418

Frequently Asked Questions

What is the IUPAC name of 1-[3-cyano-4-(2-methylpropoxy)phenyl]pyrazole-4-carboxylic acid?
The IUPAC name of 1-[3-cyano-4-(2-methylpropoxy)phenyl]pyrazole-4-carboxylic acid (CID 15407382) is 1-[3-cyano-4-(2-methylpropoxy)phenyl]pyrazole-4-carboxylic acid.
What is the SMILES notation for 1-[3-cyano-4-(2-methylpropoxy)phenyl]pyrazole-4-carboxylic acid?
The canonical SMILES for 1-[3-cyano-4-(2-methylpropoxy)phenyl]pyrazole-4-carboxylic acid is CC(C)COc1ccc(-n2cc(C(=O)O)cn2)cc1C#N.
What is the InChIKey of 1-[3-cyano-4-(2-methylpropoxy)phenyl]pyrazole-4-carboxylic acid?
The InChIKey is ARVOJZNLBNQCMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15N3O3/c1-10(2)9-21-14-4-3-13(5-11(14)6-16)18-8-12(7-17-18)15(19)20/h3-5,7-8,10H,9H2,1-2H3,(H,19,20).
What are the key properties of 1-[3-cyano-4-(2-methylpropoxy)phenyl]pyrazole-4-carboxylic acid?
1-[3-cyano-4-(2-methylpropoxy)phenyl]pyrazole-4-carboxylic acid has a molecular weight of 285.30 g/mol, XLogP of 2.48, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-cyano-4-(2-methylpropoxy)phenyl]pyrazole-4-carboxylic acid is sourced from PubChem (CID 15407382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).