(E)-3-[5-chloro-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]-N-[(1-methylimidazol-2-yl)-phenylmethyl]prop-2-enamide

C24H21ClFN5O — CID 55444565

IUPAC(E)-3-[5-chloro-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]-N-[(1-methylimidazol-2-yl)-phenylmethyl]prop-2-enamide
SMILESCc1nn(-c2ccc(F)cc2)c(Cl)c1/C=C/C(=O)NC(c1ccccc1)c1nccn1C
InChIInChI=1S/C24H21ClFN5O/c1-16-20(23(25)31(29-16)19-10-8-18(26)9-11-19)12-13-21(32)28-22(17-6-4-3-5-7-17)24-27-14-15-30(24)2/h3-15,22H,1-2H3,(H,28,32)/b13-12+
InChIKeyJKPYARMGBIZJJK-OUKQBFOZSA-N
MW449.92 g/mol
LogP4.63
Rot. Bonds6

About (E)-3-[5-chloro-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]-N-[(1-methylimidazol-2-yl)-phenylmethyl]prop-2-enamide

(E)-3-[5-chloro-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]-N-[(1-methylimidazol-2-yl)-phenylmethyl]prop-2-enamide (PubChem CID 55444565) has the molecular formula C24H21ClFN5O and a molecular weight of 449.92 g/mol. Its IUPAC name is (E)-3-[5-chloro-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]-N-[(1-methylimidazol-2-yl)-phenylmethyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-[5-chloro-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]-N-[(1-methylimidazol-2-yl)-phenylmethyl]prop-2-enamide
PubChem CID55444565
Molecular FormulaC24H21ClFN5O
Molecular Weight449.92 g/mol
Exact Mass449.14
IUPAC Name(E)-3-[5-chloro-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]-N-[(1-methylimidazol-2-yl)-phenylmethyl]prop-2-enamide
SMILESCc1nn(-c2ccc(F)cc2)c(Cl)c1/C=C/C(=O)NC(c1ccccc1)c1nccn1C
InChIInChI=1S/C24H21ClFN5O/c1-16-20(23(25)31(29-16)19-10-8-18(26)9-11-19)12-13-21(32)28-22(17-6-4-3-5-7-17)24-27-14-15-30(24)2/h3-15,22H,1-2H3,(H,28,32)/b13-12+
InChIKeyJKPYARMGBIZJJK-OUKQBFOZSA-N
XLogP4.63
TPSA64.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.92
LogP ≤ 54.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-(1-butyl-5-chloro-3-methylpyrazol-4-yl)-N-[(3-fluorophenyl)-(1-methylimidazol-2-yl)methyl]prop-2-enamide
CID 55453406
(E)-N-[(S)-(4-chlorophenyl)-(1-methylimidazol-2-yl)methyl]-3-(4-fluorophenyl)prop-2-enamide
CID 9247948
(E)-N-[(4-fluorophenyl)-(1-methylimidazol-2-yl)methyl]-3-thiophen-2-ylprop-2-enamide
CID 46642025
2-(3,5-dimethyl-1-phenylpyrazol-4-yl)-N-[(4-fluorophenyl)-(1-methylimidazol-2-yl)methyl]-2-oxoacetamide
CID 46698674
(E)-3-(2,4-dichlorophenyl)-N-[(3-fluorophenyl)-(1-methylimidazol-2-yl)methyl]prop-2-enamide
CID 24529708
(E)-N-[(4-fluorophenyl)-(1-methylimidazol-2-yl)methyl]-3-quinolin-8-ylprop-2-enamide
CID 18209299
(E)-3-(3-chlorophenyl)-N-[(3-fluorophenyl)-(1-methylimidazol-2-yl)methyl]prop-2-enamide
CID 55454038
N-[(4-fluorophenyl)-(1-methylimidazol-2-yl)methyl]-3-methyl-1-phenylthieno[3,2-d]pyrazole-5-carboxamide
CID 55461690
(Z)-3-(2,6-difluorophenyl)-N-[(R)-(2-fluorophenyl)-(1-methylimidazol-2-yl)methyl]prop-2-enamide
CID 94232727
(Z)-3-(2,6-difluorophenyl)-N-[(S)-(2-fluorophenyl)-(1-methylimidazol-2-yl)methyl]prop-2-enamide
CID 94232728
(E)-3-[5-chloro-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]-N-[4-[(2-methylimidazol-1-yl)methyl]phenyl]prop-2-enamide
CID 56583503
(E)-3-[5-chloro-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]-N-[(2-pyrazol-1-yl-4-pyridinyl)methyl]prop-2-enamide
CID 55619718

Frequently Asked Questions

What is the IUPAC name of (E)-3-[5-chloro-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]-N-[(1-methylimidazol-2-yl)-phenylmethyl]prop-2-enamide?
The IUPAC name of (E)-3-[5-chloro-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]-N-[(1-methylimidazol-2-yl)-phenylmethyl]prop-2-enamide (CID 55444565) is (E)-3-[5-chloro-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]-N-[(1-methylimidazol-2-yl)-phenylmethyl]prop-2-enamide.
What is the SMILES notation for (E)-3-[5-chloro-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]-N-[(1-methylimidazol-2-yl)-phenylmethyl]prop-2-enamide?
The canonical SMILES for (E)-3-[5-chloro-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]-N-[(1-methylimidazol-2-yl)-phenylmethyl]prop-2-enamide is Cc1nn(-c2ccc(F)cc2)c(Cl)c1/C=C/C(=O)NC(c1ccccc1)c1nccn1C.
What is the InChIKey of (E)-3-[5-chloro-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]-N-[(1-methylimidazol-2-yl)-phenylmethyl]prop-2-enamide?
The InChIKey is JKPYARMGBIZJJK-OUKQBFOZSA-N. The full InChI is InChI=1S/C24H21ClFN5O/c1-16-20(23(25)31(29-16)19-10-8-18(26)9-11-19)12-13-21(32)28-22(17-6-4-3-5-7-17)24-27-14-15-30(24)2/h3-15,22H,1-2H3,(H,28,32)/b13-12+.
What are the key properties of (E)-3-[5-chloro-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]-N-[(1-methylimidazol-2-yl)-phenylmethyl]prop-2-enamide?
(E)-3-[5-chloro-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]-N-[(1-methylimidazol-2-yl)-phenylmethyl]prop-2-enamide has a molecular weight of 449.92 g/mol, XLogP of 4.63, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[5-chloro-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]-N-[(1-methylimidazol-2-yl)-phenylmethyl]prop-2-enamide is sourced from PubChem (CID 55444565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).