(E)-3-[3-[(5-methyl-1H-pyrazole-3-carbonyl)amino]phenyl]prop-2-enoic acid

C14H13N3O3 — CID 115339104

IUPAC(E)-3-[3-[(5-methyl-1H-pyrazole-3-carbonyl)amino]phenyl]prop-2-enoic acid
SMILESCc1cc(C(=O)Nc2cccc(/C=C/C(=O)O)c2)n[nH]1
InChIInChI=1S/C14H13N3O3/c1-9-7-12(17-16-9)14(20)15-11-4-2-3-10(8-11)5-6-13(18)19/h2-8H,1H3,(H,15,20)(H,16,17)(H,18,19)/b6-5+
InChIKeyZJIZUEDQZQYYPC-AATRIKPKSA-N
MW271.28 g/mol
LogP2.07
Rot. Bonds4

About (E)-3-[3-[(5-methyl-1H-pyrazole-3-carbonyl)amino]phenyl]prop-2-enoic acid

(E)-3-[3-[(5-methyl-1H-pyrazole-3-carbonyl)amino]phenyl]prop-2-enoic acid (PubChem CID 115339104) has the molecular formula C14H13N3O3 and a molecular weight of 271.28 g/mol. Its IUPAC name is (E)-3-[3-[(5-methyl-1H-pyrazole-3-carbonyl)amino]phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[3-[(5-methyl-1H-pyrazole-3-carbonyl)amino]phenyl]prop-2-enoic acid
PubChem CID115339104
Molecular FormulaC14H13N3O3
Molecular Weight271.28 g/mol
Exact Mass271.10
IUPAC Name(E)-3-[3-[(5-methyl-1H-pyrazole-3-carbonyl)amino]phenyl]prop-2-enoic acid
SMILESCc1cc(C(=O)Nc2cccc(/C=C/C(=O)O)c2)n[nH]1
InChIInChI=1S/C14H13N3O3/c1-9-7-12(17-16-9)14(20)15-11-4-2-3-10(8-11)5-6-13(18)19/h2-8H,1H3,(H,15,20)(H,16,17)(H,18,19)/b6-5+
InChIKeyZJIZUEDQZQYYPC-AATRIKPKSA-N
XLogP2.07
TPSA95.08 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.28
LogP ≤ 52.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

N-(3-acetamidophenyl)-5-methyl-1H-pyrazole-3-carboxamide
CID 47292628
N-[3-(dimethylamino)phenyl]-5-methyl-1H-pyrazole-3-carboxamide
CID 110484314
3-[3-[(4-chloro-1H-pyrrole-2-carbonyl)amino]phenyl]prop-2-enoic acid
CID 76907591
3-[3-(pyridine-4-carbonylamino)phenyl]prop-2-enoic acid
CID 76907802
(E)-3-[3-[[6-(3,5-dichlorophenyl)pyridine-2-carbonyl]amino]phenyl]prop-2-enoic acid
CID 59654756
N-(3,4-dimethylphenyl)-5-methyl-1H-pyrazole-3-carboxamide
CID 20865072
(E)-3-[3-(methylcarbamoylamino)phenyl]prop-2-enoic acid
CID 115340518
(E)-3-[3-[(3-chloro-4-methylthiophene-2-carbonyl)amino]phenyl]prop-2-enoic acid
CID 103400239
(E)-3-[3-[(2,5-dichlorobenzoyl)amino]phenyl]prop-2-enoic acid
CID 91682890
3-[3-(propanoylamino)phenyl]prop-2-enoic acid
CID 76907771
(E)-3-[3-(acetylcarbamothioylamino)phenyl]prop-2-enoic acid
CID 91682939
3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]prop-2-enoic acid
CID 72524578

Frequently Asked Questions

What is the IUPAC name of (E)-3-[3-[(5-methyl-1H-pyrazole-3-carbonyl)amino]phenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[3-[(5-methyl-1H-pyrazole-3-carbonyl)amino]phenyl]prop-2-enoic acid (CID 115339104) is (E)-3-[3-[(5-methyl-1H-pyrazole-3-carbonyl)amino]phenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[3-[(5-methyl-1H-pyrazole-3-carbonyl)amino]phenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[3-[(5-methyl-1H-pyrazole-3-carbonyl)amino]phenyl]prop-2-enoic acid is Cc1cc(C(=O)Nc2cccc(/C=C/C(=O)O)c2)n[nH]1.
What is the InChIKey of (E)-3-[3-[(5-methyl-1H-pyrazole-3-carbonyl)amino]phenyl]prop-2-enoic acid?
The InChIKey is ZJIZUEDQZQYYPC-AATRIKPKSA-N. The full InChI is InChI=1S/C14H13N3O3/c1-9-7-12(17-16-9)14(20)15-11-4-2-3-10(8-11)5-6-13(18)19/h2-8H,1H3,(H,15,20)(H,16,17)(H,18,19)/b6-5+.
What are the key properties of (E)-3-[3-[(5-methyl-1H-pyrazole-3-carbonyl)amino]phenyl]prop-2-enoic acid?
(E)-3-[3-[(5-methyl-1H-pyrazole-3-carbonyl)amino]phenyl]prop-2-enoic acid has a molecular weight of 271.28 g/mol, XLogP of 2.07, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[3-[(5-methyl-1H-pyrazole-3-carbonyl)amino]phenyl]prop-2-enoic acid is sourced from PubChem (CID 115339104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).