3-[4-[[5-(difluoromethyl)-1-methylpyrazole-4-carbonyl]amino]phenyl]prop-2-enoic acid

C15H13F2N3O3 — CID 91943295

IUPAC3-[4-[[5-(difluoromethyl)-1-methylpyrazole-4-carbonyl]amino]phenyl]prop-2-enoic acid
SMILESCn1ncc(C(=O)Nc2ccc(C=CC(=O)O)cc2)c1C(F)F
InChIInChI=1S/C15H13F2N3O3/c1-20-13(14(16)17)11(8-18-20)15(23)19-10-5-2-9(3-6-10)4-7-12(21)22/h2-8,14H,1H3,(H,19,23)(H,21,22)
InChIKeyFOUNCPYXHZZXOO-UHFFFAOYSA-N
MW321.28 g/mol
LogP2.71
Rot. Bonds5

About 3-[4-[[5-(difluoromethyl)-1-methylpyrazole-4-carbonyl]amino]phenyl]prop-2-enoic acid

3-[4-[[5-(difluoromethyl)-1-methylpyrazole-4-carbonyl]amino]phenyl]prop-2-enoic acid (PubChem CID 91943295) has the molecular formula C15H13F2N3O3 and a molecular weight of 321.28 g/mol. Its IUPAC name is 3-[4-[[5-(difluoromethyl)-1-methylpyrazole-4-carbonyl]amino]phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name3-[4-[[5-(difluoromethyl)-1-methylpyrazole-4-carbonyl]amino]phenyl]prop-2-enoic acid
PubChem CID91943295
Molecular FormulaC15H13F2N3O3
Molecular Weight321.28 g/mol
Exact Mass321.09
IUPAC Name3-[4-[[5-(difluoromethyl)-1-methylpyrazole-4-carbonyl]amino]phenyl]prop-2-enoic acid
SMILESCn1ncc(C(=O)Nc2ccc(C=CC(=O)O)cc2)c1C(F)F
InChIInChI=1S/C15H13F2N3O3/c1-20-13(14(16)17)11(8-18-20)15(23)19-10-5-2-9(3-6-10)4-7-12(21)22/h2-8,14H,1H3,(H,19,23)(H,21,22)
InChIKeyFOUNCPYXHZZXOO-UHFFFAOYSA-N
XLogP2.71
TPSA84.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.28
LogP ≤ 52.71
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-[4-[(2-fluorobenzoyl)amino]phenyl]prop-2-enoic acid
CID 43411613
3-[4-(2H-triazole-4-carbonylamino)phenyl]prop-2-enoic acid
CID 78979322
(E)-3-[4-(1H-indazole-7-carbonylamino)phenyl]prop-2-enoic acid
CID 84583335
1,5-dimethyl-N-phenylpyrazole-4-carboxamide
CID 13031735
N-(4-acetamidophenyl)-5-chloro-1-methylpyrazole-4-carboxamide
CID 75538051
3-[4-(carbamoylamino)phenyl]prop-2-enoic acid
CID 54391419
5-amino-N-[4-(difluoromethoxy)phenyl]-1-methylpyrazole-4-carboxamide
CID 115330375
(E)-3-[4-[(4-iodobenzoyl)amino]phenyl]prop-2-enoic acid
CID 43411611
(E)-3-[4-[(3-hydroxybenzoyl)amino]phenyl]prop-2-enoic acid
CID 43654538
5-[[4-(difluoromethoxy)phenyl]carbamoyl]-1-methylpyrazole-4-carboxylic acid
CID 19494265
(E)-3-[4-[(3-methyl-1,2-oxazole-5-carbonyl)amino]phenyl]prop-2-enoic acid
CID 60749768
3-[4-[(1-methylpyrazol-3-yl)carbamoylamino]phenyl]prop-2-enoic acid
CID 61205448

Frequently Asked Questions

What is the IUPAC name of 3-[4-[[5-(difluoromethyl)-1-methylpyrazole-4-carbonyl]amino]phenyl]prop-2-enoic acid?
The IUPAC name of 3-[4-[[5-(difluoromethyl)-1-methylpyrazole-4-carbonyl]amino]phenyl]prop-2-enoic acid (CID 91943295) is 3-[4-[[5-(difluoromethyl)-1-methylpyrazole-4-carbonyl]amino]phenyl]prop-2-enoic acid.
What is the SMILES notation for 3-[4-[[5-(difluoromethyl)-1-methylpyrazole-4-carbonyl]amino]phenyl]prop-2-enoic acid?
The canonical SMILES for 3-[4-[[5-(difluoromethyl)-1-methylpyrazole-4-carbonyl]amino]phenyl]prop-2-enoic acid is Cn1ncc(C(=O)Nc2ccc(C=CC(=O)O)cc2)c1C(F)F.
What is the InChIKey of 3-[4-[[5-(difluoromethyl)-1-methylpyrazole-4-carbonyl]amino]phenyl]prop-2-enoic acid?
The InChIKey is FOUNCPYXHZZXOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13F2N3O3/c1-20-13(14(16)17)11(8-18-20)15(23)19-10-5-2-9(3-6-10)4-7-12(21)22/h2-8,14H,1H3,(H,19,23)(H,21,22).
What are the key properties of 3-[4-[[5-(difluoromethyl)-1-methylpyrazole-4-carbonyl]amino]phenyl]prop-2-enoic acid?
3-[4-[[5-(difluoromethyl)-1-methylpyrazole-4-carbonyl]amino]phenyl]prop-2-enoic acid has a molecular weight of 321.28 g/mol, XLogP of 2.71, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[[5-(difluoromethyl)-1-methylpyrazole-4-carbonyl]amino]phenyl]prop-2-enoic acid is sourced from PubChem (CID 91943295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).