4-(3,5-dimethyl-1H-pyrazol-4-yl)benzoic acid

C48H48N8O8 — CID 139166390

IUPAC4-(3,5-dimethyl-1H-pyrazol-4-yl)benzoic acid
SMILESCc1n[nH]c(C)c1-c1ccc(C(=O)O)cc1.Cc1n[nH]c(C)c1-c1ccc(C(=O)O)cc1.Cc1n[nH]c(C)c1-c1ccc(C(=O)O)cc1.Cc1n[nH]c(C)c1-c1ccc(C(=O)O)cc1
InChIInChI=1S/4C12H12N2O2/c4*1-7-11(8(2)14-13-7)9-3-5-10(6-4-9)12(15)16/h4*3-6H,1-2H3,(H,13,14)(H,15,16)
InChIKeyOFRUXRVCVLQBQD-UHFFFAOYSA-N
MW864.96 g/mol
LogP9.57
Rot. Bonds8

About 4-(3,5-dimethyl-1H-pyrazol-4-yl)benzoic acid

4-(3,5-dimethyl-1H-pyrazol-4-yl)benzoic acid (PubChem CID 139166390) has the molecular formula C48H48N8O8 and a molecular weight of 864.96 g/mol. Its IUPAC name is 4-(3,5-dimethyl-1H-pyrazol-4-yl)benzoic acid.

Molecular Properties

Compound Name4-(3,5-dimethyl-1H-pyrazol-4-yl)benzoic acid
PubChem CID139166390
Molecular FormulaC48H48N8O8
Molecular Weight864.96 g/mol
Exact Mass864.36
IUPAC Name4-(3,5-dimethyl-1H-pyrazol-4-yl)benzoic acid
SMILESCc1n[nH]c(C)c1-c1ccc(C(=O)O)cc1.Cc1n[nH]c(C)c1-c1ccc(C(=O)O)cc1.Cc1n[nH]c(C)c1-c1ccc(C(=O)O)cc1.Cc1n[nH]c(C)c1-c1ccc(C(=O)O)cc1
InChIInChI=1S/4C12H12N2O2/c4*1-7-11(8(2)14-13-7)9-3-5-10(6-4-9)12(15)16/h4*3-6H,1-2H3,(H,13,14)(H,15,16)
InChIKeyOFRUXRVCVLQBQD-UHFFFAOYSA-N
XLogP9.57
TPSA263.92 Ų
H-Bond Donors8
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms64
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500864.96
LogP ≤ 59.57
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-(3,5-dimethyl-1H-pyrazol-4-yl)benzoic acid?
The IUPAC name of 4-(3,5-dimethyl-1H-pyrazol-4-yl)benzoic acid (CID 139166390) is 4-(3,5-dimethyl-1H-pyrazol-4-yl)benzoic acid.
What is the SMILES notation for 4-(3,5-dimethyl-1H-pyrazol-4-yl)benzoic acid?
The canonical SMILES for 4-(3,5-dimethyl-1H-pyrazol-4-yl)benzoic acid is Cc1n[nH]c(C)c1-c1ccc(C(=O)O)cc1.Cc1n[nH]c(C)c1-c1ccc(C(=O)O)cc1.Cc1n[nH]c(C)c1-c1ccc(C(=O)O)cc1.Cc1n[nH]c(C)c1-c1ccc(C(=O)O)cc1.
What is the InChIKey of 4-(3,5-dimethyl-1H-pyrazol-4-yl)benzoic acid?
The InChIKey is OFRUXRVCVLQBQD-UHFFFAOYSA-N. The full InChI is InChI=1S/4C12H12N2O2/c4*1-7-11(8(2)14-13-7)9-3-5-10(6-4-9)12(15)16/h4*3-6H,1-2H3,(H,13,14)(H,15,16).
What are the key properties of 4-(3,5-dimethyl-1H-pyrazol-4-yl)benzoic acid?
4-(3,5-dimethyl-1H-pyrazol-4-yl)benzoic acid has a molecular weight of 864.96 g/mol, XLogP of 9.57, 8 rotatable bonds, 8 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,5-dimethyl-1H-pyrazol-4-yl)benzoic acid is sourced from PubChem (CID 139166390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).