4-(5-amino-3-methylpyrazol-1-yl)benzoic acid;hydrate

C11H13N3O3 — CID 121006202

IUPAC4-(5-amino-3-methylpyrazol-1-yl)benzoic acid;hydrate
SMILESCc1cc(N)n(-c2ccc(C(=O)O)cc2)n1.O
InChIInChI=1S/C11H11N3O2.H2O/c1-7-6-10(12)14(13-7)9-4-2-8(3-5-9)11(15)16;/h2-6H,12H2,1H3,(H,15,16);1H2
InChIKeyQTGBQNBMGUJIER-UHFFFAOYSA-N
MW235.24 g/mol
LogP0.64
Rot. Bonds2

About 4-(5-amino-3-methylpyrazol-1-yl)benzoic acid;hydrate

4-(5-amino-3-methylpyrazol-1-yl)benzoic acid;hydrate (PubChem CID 121006202) has the molecular formula C11H13N3O3 and a molecular weight of 235.24 g/mol. Its IUPAC name is 4-(5-amino-3-methylpyrazol-1-yl)benzoic acid;hydrate.

Molecular Properties

Compound Name4-(5-amino-3-methylpyrazol-1-yl)benzoic acid;hydrate
PubChem CID121006202
Molecular FormulaC11H13N3O3
Molecular Weight235.24 g/mol
Exact Mass235.10
IUPAC Name4-(5-amino-3-methylpyrazol-1-yl)benzoic acid;hydrate
SMILESCc1cc(N)n(-c2ccc(C(=O)O)cc2)n1.O
InChIInChI=1S/C11H11N3O2.H2O/c1-7-6-10(12)14(13-7)9-4-2-8(3-5-9)11(15)16;/h2-6H,12H2,1H3,(H,15,16);1H2
InChIKeyQTGBQNBMGUJIER-UHFFFAOYSA-N
XLogP0.64
TPSA112.64 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.24
LogP ≤ 50.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-(3,5-dimethyl-1H-pyrazol-1-yl)benzoic acid
CID 693206
4-(5-methyl-1H-1,2,3,4-tetrazol-1-yl)benzoic acid
CID 3155249
4-(5-Amino-3-tert-butyl-pyrazol-1-yl)-benzoic acid
CID 974688
N-(1,3-Dimethyl-5-pyrazolyl)anthranilic acid
CID 615796
4-(5-Amino-4-phenyl-1-pyrazolyl)benzoic acid
CID 1302358
4-(5-amino-3-methyl-4-phenyl-1H-pyrazol-1-yl)benzoic acid
CID 2962288
4-[4-[(E)-N-(carbamoylamino)-C-methylcarbonimidoyl]-5-methyltriazol-1-yl]benzoic acid
CID 162663036
4-(5-Anilino-3-methylpyrazol-1-yl)benzoic acid
CID 2381081
4-(5-amino-4-cyano-1H-pyrazol-1-yl)benzoic acid
CID 2451195
4-(3-Acetamido-4-cyanopyrazol-1-yl)benzoic acid
CID 59477952
4-(4-chloro-3,5-dimethyl-1H-pyrazol-1-yl)benzoic acid
CID 2456570
4-(5-Amino-3-methyl-pyrazol-1-YL)-benzoic acid hydrochloride
CID 16192567

Frequently Asked Questions

What is the IUPAC name of 4-(5-amino-3-methylpyrazol-1-yl)benzoic acid;hydrate?
The IUPAC name of 4-(5-amino-3-methylpyrazol-1-yl)benzoic acid;hydrate (CID 121006202) is 4-(5-amino-3-methylpyrazol-1-yl)benzoic acid;hydrate.
What is the SMILES notation for 4-(5-amino-3-methylpyrazol-1-yl)benzoic acid;hydrate?
The canonical SMILES for 4-(5-amino-3-methylpyrazol-1-yl)benzoic acid;hydrate is Cc1cc(N)n(-c2ccc(C(=O)O)cc2)n1.O.
What is the InChIKey of 4-(5-amino-3-methylpyrazol-1-yl)benzoic acid;hydrate?
The InChIKey is QTGBQNBMGUJIER-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11N3O2.H2O/c1-7-6-10(12)14(13-7)9-4-2-8(3-5-9)11(15)16;/h2-6H,12H2,1H3,(H,15,16);1H2.
What are the key properties of 4-(5-amino-3-methylpyrazol-1-yl)benzoic acid;hydrate?
4-(5-amino-3-methylpyrazol-1-yl)benzoic acid;hydrate has a molecular weight of 235.24 g/mol, XLogP of 0.64, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-amino-3-methylpyrazol-1-yl)benzoic acid;hydrate is sourced from PubChem (CID 121006202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).