(E)-3-[2-fluoro-5-[(1-methylpyrazole-3-carbonyl)amino]phenyl]prop-2-enoic acid

C14H12FN3O3 — CID 103122273

IUPAC(E)-3-[2-fluoro-5-[(1-methylpyrazole-3-carbonyl)amino]phenyl]prop-2-enoic acid
SMILESCn1ccc(C(=O)Nc2ccc(F)c(/C=C/C(=O)O)c2)n1
InChIInChI=1S/C14H12FN3O3/c1-18-7-6-12(17-18)14(21)16-10-3-4-11(15)9(8-10)2-5-13(19)20/h2-8H,1H3,(H,16,21)(H,19,20)/b5-2+
InChIKeyQUFMRPQMQIACJD-GORDUTHDSA-N
MW289.27 g/mol
LogP1.91
Rot. Bonds4

About (E)-3-[2-fluoro-5-[(1-methylpyrazole-3-carbonyl)amino]phenyl]prop-2-enoic acid

(E)-3-[2-fluoro-5-[(1-methylpyrazole-3-carbonyl)amino]phenyl]prop-2-enoic acid (PubChem CID 103122273) has the molecular formula C14H12FN3O3 and a molecular weight of 289.27 g/mol. Its IUPAC name is (E)-3-[2-fluoro-5-[(1-methylpyrazole-3-carbonyl)amino]phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[2-fluoro-5-[(1-methylpyrazole-3-carbonyl)amino]phenyl]prop-2-enoic acid
PubChem CID103122273
Molecular FormulaC14H12FN3O3
Molecular Weight289.27 g/mol
Exact Mass289.09
IUPAC Name(E)-3-[2-fluoro-5-[(1-methylpyrazole-3-carbonyl)amino]phenyl]prop-2-enoic acid
SMILESCn1ccc(C(=O)Nc2ccc(F)c(/C=C/C(=O)O)c2)n1
InChIInChI=1S/C14H12FN3O3/c1-18-7-6-12(17-18)14(21)16-10-3-4-11(15)9(8-10)2-5-13(19)20/h2-8H,1H3,(H,16,21)(H,19,20)/b5-2+
InChIKeyQUFMRPQMQIACJD-GORDUTHDSA-N
XLogP1.91
TPSA84.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.27
LogP ≤ 51.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-[5-(2,2-dimethylpropanoylamino)-2-fluorophenyl]prop-2-enoic acid
CID 104781376
N-(3,4-dimethylphenyl)-1-methylpyrazole-3-carboxamide
CID 573313
(E)-3-[2-fluoro-5-[(2-methylfuran-3-carbonyl)amino]phenyl]prop-2-enoic acid
CID 104781347
(E)-3-[2-fluoro-5-[(2-methylcyclopropanecarbonyl)amino]phenyl]prop-2-enoic acid
CID 104781413
(E)-3-[2-fluoro-5-(propan-2-ylcarbamoylamino)phenyl]prop-2-enoic acid
CID 113452465
(E)-3-[2-fluoro-5-(3-methoxypropanoylamino)phenyl]prop-2-enoic acid
CID 104781352
3-[2-fluoro-4-[(1-methylpyrazol-3-yl)carbamoyl]phenyl]prop-2-enoic acid
CID 76914100
N-(4-chloro-3-hydroxyphenyl)-1-methylpyrazole-3-carboxamide
CID 103119634
(E)-3-[2-fluoro-5-(pentanoylamino)phenyl]prop-2-enoic acid
CID 104781397
N-(4-bromo-3-chlorophenyl)-1-methylpyrazole-3-carboxamide
CID 103824695
N-(3-amino-4-ethylphenyl)-1-methylpyrazole-3-carboxamide
CID 103116113
(E)-3-[5-[(2,2-dimethylcyclopropanecarbonyl)amino]-2-fluorophenyl]prop-2-enoic acid
CID 107003025

Frequently Asked Questions

What is the IUPAC name of (E)-3-[2-fluoro-5-[(1-methylpyrazole-3-carbonyl)amino]phenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[2-fluoro-5-[(1-methylpyrazole-3-carbonyl)amino]phenyl]prop-2-enoic acid (CID 103122273) is (E)-3-[2-fluoro-5-[(1-methylpyrazole-3-carbonyl)amino]phenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[2-fluoro-5-[(1-methylpyrazole-3-carbonyl)amino]phenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[2-fluoro-5-[(1-methylpyrazole-3-carbonyl)amino]phenyl]prop-2-enoic acid is Cn1ccc(C(=O)Nc2ccc(F)c(/C=C/C(=O)O)c2)n1.
What is the InChIKey of (E)-3-[2-fluoro-5-[(1-methylpyrazole-3-carbonyl)amino]phenyl]prop-2-enoic acid?
The InChIKey is QUFMRPQMQIACJD-GORDUTHDSA-N. The full InChI is InChI=1S/C14H12FN3O3/c1-18-7-6-12(17-18)14(21)16-10-3-4-11(15)9(8-10)2-5-13(19)20/h2-8H,1H3,(H,16,21)(H,19,20)/b5-2+.
What are the key properties of (E)-3-[2-fluoro-5-[(1-methylpyrazole-3-carbonyl)amino]phenyl]prop-2-enoic acid?
(E)-3-[2-fluoro-5-[(1-methylpyrazole-3-carbonyl)amino]phenyl]prop-2-enoic acid has a molecular weight of 289.27 g/mol, XLogP of 1.91, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[2-fluoro-5-[(1-methylpyrazole-3-carbonyl)amino]phenyl]prop-2-enoic acid is sourced from PubChem (CID 103122273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).