2-[2,5-dimethyl-4-(1H-pyrazol-4-yl)anilino]benzoic acid

C18H17N3O2 — CID 153457696

IUPAC2-[2,5-dimethyl-4-(1H-pyrazol-4-yl)anilino]benzoic acid
SMILESCc1cc(-c2cn[nH]c2)c(C)cc1Nc1ccccc1C(=O)O
InChIInChI=1S/C18H17N3O2/c1-11-8-17(12(2)7-15(11)13-9-19-20-10-13)21-16-6-4-3-5-14(16)18(22)23/h3-10,21H,1-2H3,(H,19,20)(H,22,23)
InChIKeyPCOYXWISXBOMSF-UHFFFAOYSA-N
MW307.35 g/mol
LogP4.14
Rot. Bonds4

About 2-[2,5-dimethyl-4-(1H-pyrazol-4-yl)anilino]benzoic acid

2-[2,5-dimethyl-4-(1H-pyrazol-4-yl)anilino]benzoic acid (PubChem CID 153457696) has the molecular formula C18H17N3O2 and a molecular weight of 307.35 g/mol. Its IUPAC name is 2-[2,5-dimethyl-4-(1H-pyrazol-4-yl)anilino]benzoic acid.

Molecular Properties

Compound Name2-[2,5-dimethyl-4-(1H-pyrazol-4-yl)anilino]benzoic acid
PubChem CID153457696
Molecular FormulaC18H17N3O2
Molecular Weight307.35 g/mol
Exact Mass307.13
IUPAC Name2-[2,5-dimethyl-4-(1H-pyrazol-4-yl)anilino]benzoic acid
SMILESCc1cc(-c2cn[nH]c2)c(C)cc1Nc1ccccc1C(=O)O
InChIInChI=1S/C18H17N3O2/c1-11-8-17(12(2)7-15(11)13-9-19-20-10-13)21-16-6-4-3-5-14(16)18(22)23/h3-10,21H,1-2H3,(H,19,20)(H,22,23)
InChIKeyPCOYXWISXBOMSF-UHFFFAOYSA-N
XLogP4.14
TPSA78.01 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.35
LogP ≤ 54.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[2,5-dimethyl-4-(1H-pyrazol-4-yl)anilino]benzoic acid?
The IUPAC name of 2-[2,5-dimethyl-4-(1H-pyrazol-4-yl)anilino]benzoic acid (CID 153457696) is 2-[2,5-dimethyl-4-(1H-pyrazol-4-yl)anilino]benzoic acid.
What is the SMILES notation for 2-[2,5-dimethyl-4-(1H-pyrazol-4-yl)anilino]benzoic acid?
The canonical SMILES for 2-[2,5-dimethyl-4-(1H-pyrazol-4-yl)anilino]benzoic acid is Cc1cc(-c2cn[nH]c2)c(C)cc1Nc1ccccc1C(=O)O.
What is the InChIKey of 2-[2,5-dimethyl-4-(1H-pyrazol-4-yl)anilino]benzoic acid?
The InChIKey is PCOYXWISXBOMSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N3O2/c1-11-8-17(12(2)7-15(11)13-9-19-20-10-13)21-16-6-4-3-5-14(16)18(22)23/h3-10,21H,1-2H3,(H,19,20)(H,22,23).
What are the key properties of 2-[2,5-dimethyl-4-(1H-pyrazol-4-yl)anilino]benzoic acid?
2-[2,5-dimethyl-4-(1H-pyrazol-4-yl)anilino]benzoic acid has a molecular weight of 307.35 g/mol, XLogP of 4.14, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2,5-dimethyl-4-(1H-pyrazol-4-yl)anilino]benzoic acid is sourced from PubChem (CID 153457696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).