(E)-N-(3-fluorophenyl)-3-(1-methylpyrazol-4-yl)prop-2-enamide

C13H12FN3O — CID 29110301

IUPAC(E)-N-(3-fluorophenyl)-3-(1-methylpyrazol-4-yl)prop-2-enamide
SMILESCn1cc(/C=C/C(=O)Nc2cccc(F)c2)cn1
InChIInChI=1S/C13H12FN3O/c1-17-9-10(8-15-17)5-6-13(18)16-12-4-2-3-11(14)7-12/h2-9H,1H3,(H,16,18)/b6-5+
InChIKeyKRMVZDMYXQDCLV-AATRIKPKSA-N
MW245.26 g/mol
LogP2.21
Rot. Bonds3

About (E)-N-(3-fluorophenyl)-3-(1-methylpyrazol-4-yl)prop-2-enamide

(E)-N-(3-fluorophenyl)-3-(1-methylpyrazol-4-yl)prop-2-enamide (PubChem CID 29110301) has the molecular formula C13H12FN3O and a molecular weight of 245.26 g/mol. Its IUPAC name is (E)-N-(3-fluorophenyl)-3-(1-methylpyrazol-4-yl)prop-2-enamide.

Molecular Properties

Compound Name(E)-N-(3-fluorophenyl)-3-(1-methylpyrazol-4-yl)prop-2-enamide
PubChem CID29110301
Molecular FormulaC13H12FN3O
Molecular Weight245.26 g/mol
Exact Mass245.10
IUPAC Name(E)-N-(3-fluorophenyl)-3-(1-methylpyrazol-4-yl)prop-2-enamide
SMILESCn1cc(/C=C/C(=O)Nc2cccc(F)c2)cn1
InChIInChI=1S/C13H12FN3O/c1-17-9-10(8-15-17)5-6-13(18)16-12-4-2-3-11(14)7-12/h2-9H,1H3,(H,16,18)/b6-5+
InChIKeyKRMVZDMYXQDCLV-AATRIKPKSA-N
XLogP2.21
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.26
LogP ≤ 52.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

methyl 3-[[(E)-3-(1-methylpyrazol-4-yl)prop-2-enoyl]amino]benzoate
CID 29112038
(E)-N-(5-chloro-2-fluorophenyl)-3-(1-methylpyrazol-4-yl)prop-2-enamide
CID 47110059
4-[[(E)-3-(1-methylpyrazol-4-yl)prop-2-enoyl]amino]benzoic acid
CID 43170119
(E)-N-[4-chloro-1-[(3-fluorophenyl)methyl]pyrazol-3-yl]-3-(1-methylpyrazol-4-yl)prop-2-enamide
CID 19401081
(E)-N-(3-fluorophenyl)-3-(4-propan-2-ylphenyl)prop-2-enamide
CID 785785
(E)-3-(3,5-dimethoxyphenyl)-N-(3-fluorophenyl)prop-2-enamide
CID 9072399
(E)-3-(3,4-dihydroxyphenyl)-N-(3-fluorophenyl)prop-2-enamide
CID 46907512
(E)-N-(3-methylsulfanylphenyl)-3-(1-phenylpyrazol-4-yl)prop-2-enamide
CID 9072683
(E)-3-(3-fluorophenyl)-N-pyridin-4-ylprop-2-enamide
CID 39471692
2-methyl-6-[3-(1-methylpyrazol-4-yl)prop-2-enoylamino]benzoic acid
CID 77034435
(E)-N-[1-[(2,6-dichlorophenyl)methyl]pyrazol-4-yl]-3-(1-methylpyrazol-4-yl)prop-2-enamide
CID 6085616
(Z)-N-(1-ethylindol-5-yl)-3-(1-methylpyrazol-4-yl)prop-2-enamide
CID 97456599

Frequently Asked Questions

What is the IUPAC name of (E)-N-(3-fluorophenyl)-3-(1-methylpyrazol-4-yl)prop-2-enamide?
The IUPAC name of (E)-N-(3-fluorophenyl)-3-(1-methylpyrazol-4-yl)prop-2-enamide (CID 29110301) is (E)-N-(3-fluorophenyl)-3-(1-methylpyrazol-4-yl)prop-2-enamide.
What is the SMILES notation for (E)-N-(3-fluorophenyl)-3-(1-methylpyrazol-4-yl)prop-2-enamide?
The canonical SMILES for (E)-N-(3-fluorophenyl)-3-(1-methylpyrazol-4-yl)prop-2-enamide is Cn1cc(/C=C/C(=O)Nc2cccc(F)c2)cn1.
What is the InChIKey of (E)-N-(3-fluorophenyl)-3-(1-methylpyrazol-4-yl)prop-2-enamide?
The InChIKey is KRMVZDMYXQDCLV-AATRIKPKSA-N. The full InChI is InChI=1S/C13H12FN3O/c1-17-9-10(8-15-17)5-6-13(18)16-12-4-2-3-11(14)7-12/h2-9H,1H3,(H,16,18)/b6-5+.
What are the key properties of (E)-N-(3-fluorophenyl)-3-(1-methylpyrazol-4-yl)prop-2-enamide?
(E)-N-(3-fluorophenyl)-3-(1-methylpyrazol-4-yl)prop-2-enamide has a molecular weight of 245.26 g/mol, XLogP of 2.21, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-(3-fluorophenyl)-3-(1-methylpyrazol-4-yl)prop-2-enamide is sourced from PubChem (CID 29110301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).