4-(4-cyano-3-cyclohexylpyrazol-1-yl)-2-hydroxybenzoic acid

C17H17N3O3 — CID 59477645

IUPAC4-(4-cyano-3-cyclohexylpyrazol-1-yl)-2-hydroxybenzoic acid
SMILESN#Cc1cn(-c2ccc(C(=O)O)c(O)c2)nc1C1CCCCC1
InChIInChI=1S/C17H17N3O3/c18-9-12-10-20(19-16(12)11-4-2-1-3-5-11)13-6-7-14(17(22)23)15(21)8-13/h6-8,10-11,21H,1-5H2,(H,22,23)
InChIKeyWYKIASBRKAGUJX-UHFFFAOYSA-N
MW311.34 g/mol
LogP3.20
Rot. Bonds3

About 4-(4-cyano-3-cyclohexylpyrazol-1-yl)-2-hydroxybenzoic acid

4-(4-cyano-3-cyclohexylpyrazol-1-yl)-2-hydroxybenzoic acid (PubChem CID 59477645) has the molecular formula C17H17N3O3 and a molecular weight of 311.34 g/mol. Its IUPAC name is 4-(4-cyano-3-cyclohexylpyrazol-1-yl)-2-hydroxybenzoic acid.

Molecular Properties

Compound Name4-(4-cyano-3-cyclohexylpyrazol-1-yl)-2-hydroxybenzoic acid
PubChem CID59477645
Molecular FormulaC17H17N3O3
Molecular Weight311.34 g/mol
Exact Mass311.13
IUPAC Name4-(4-cyano-3-cyclohexylpyrazol-1-yl)-2-hydroxybenzoic acid
SMILESN#Cc1cn(-c2ccc(C(=O)O)c(O)c2)nc1C1CCCCC1
InChIInChI=1S/C17H17N3O3/c18-9-12-10-20(19-16(12)11-4-2-1-3-5-11)13-6-7-14(17(22)23)15(21)8-13/h6-8,10-11,21H,1-5H2,(H,22,23)
InChIKeyWYKIASBRKAGUJX-UHFFFAOYSA-N
XLogP3.20
TPSA99.14 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.34
LogP ≤ 53.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-(4-cyano-3-cyclohexylpyrazol-1-yl)-2-hydroxybenzoic acid?
The IUPAC name of 4-(4-cyano-3-cyclohexylpyrazol-1-yl)-2-hydroxybenzoic acid (CID 59477645) is 4-(4-cyano-3-cyclohexylpyrazol-1-yl)-2-hydroxybenzoic acid.
What is the SMILES notation for 4-(4-cyano-3-cyclohexylpyrazol-1-yl)-2-hydroxybenzoic acid?
The canonical SMILES for 4-(4-cyano-3-cyclohexylpyrazol-1-yl)-2-hydroxybenzoic acid is N#Cc1cn(-c2ccc(C(=O)O)c(O)c2)nc1C1CCCCC1.
What is the InChIKey of 4-(4-cyano-3-cyclohexylpyrazol-1-yl)-2-hydroxybenzoic acid?
The InChIKey is WYKIASBRKAGUJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N3O3/c18-9-12-10-20(19-16(12)11-4-2-1-3-5-11)13-6-7-14(17(22)23)15(21)8-13/h6-8,10-11,21H,1-5H2,(H,22,23).
What are the key properties of 4-(4-cyano-3-cyclohexylpyrazol-1-yl)-2-hydroxybenzoic acid?
4-(4-cyano-3-cyclohexylpyrazol-1-yl)-2-hydroxybenzoic acid has a molecular weight of 311.34 g/mol, XLogP of 3.20, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-cyano-3-cyclohexylpyrazol-1-yl)-2-hydroxybenzoic acid is sourced from PubChem (CID 59477645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).