(E)-3-(2-chlorophenyl)-N-[1-[(2-fluorophenyl)methyl]-5-methylpyrazol-3-yl]prop-2-enamide

C20H17ClFN3O — CID 19409508

IUPAC(E)-3-(2-chlorophenyl)-N-[1-[(2-fluorophenyl)methyl]-5-methylpyrazol-3-yl]prop-2-enamide
SMILESCc1cc(NC(=O)/C=C/c2ccccc2Cl)nn1Cc1ccccc1F
InChIInChI=1S/C20H17ClFN3O/c1-14-12-19(24-25(14)13-16-7-3-5-9-18(16)22)23-20(26)11-10-15-6-2-4-8-17(15)21/h2-12H,13H2,1H3,(H,23,24,26)/b11-10+
InChIKeyCIBMOVQXERYCOU-ZHACJKMWSA-N
MW369.83 g/mol
LogP4.68
Rot. Bonds5

About (E)-3-(2-chlorophenyl)-N-[1-[(2-fluorophenyl)methyl]-5-methylpyrazol-3-yl]prop-2-enamide

(E)-3-(2-chlorophenyl)-N-[1-[(2-fluorophenyl)methyl]-5-methylpyrazol-3-yl]prop-2-enamide (PubChem CID 19409508) has the molecular formula C20H17ClFN3O and a molecular weight of 369.83 g/mol. Its IUPAC name is (E)-3-(2-chlorophenyl)-N-[1-[(2-fluorophenyl)methyl]-5-methylpyrazol-3-yl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(2-chlorophenyl)-N-[1-[(2-fluorophenyl)methyl]-5-methylpyrazol-3-yl]prop-2-enamide
PubChem CID19409508
Molecular FormulaC20H17ClFN3O
Molecular Weight369.83 g/mol
Exact Mass369.10
IUPAC Name(E)-3-(2-chlorophenyl)-N-[1-[(2-fluorophenyl)methyl]-5-methylpyrazol-3-yl]prop-2-enamide
SMILESCc1cc(NC(=O)/C=C/c2ccccc2Cl)nn1Cc1ccccc1F
InChIInChI=1S/C20H17ClFN3O/c1-14-12-19(24-25(14)13-16-7-3-5-9-18(16)22)23-20(26)11-10-15-6-2-4-8-17(15)21/h2-12H,13H2,1H3,(H,23,24,26)/b11-10+
InChIKeyCIBMOVQXERYCOU-ZHACJKMWSA-N
XLogP4.68
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.83
LogP ≤ 54.68
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

(E)-N-[1-[(2-fluorophenyl)methyl]-5-methylpyrazol-3-yl]-3-(4-methoxyphenyl)prop-2-enamide
CID 19409543
(E)-N-[1-[(2,6-dichlorophenyl)methyl]-5-methylpyrazol-3-yl]-3-(4-fluorophenyl)prop-2-enamide
CID 19339409
(E)-N-[1-[(2-chloro-6-fluorophenyl)methyl]-5-methylpyrazol-3-yl]-3-(3-nitrophenyl)prop-2-enamide
CID 19335403
(E)-N-[1-[(2-fluorophenyl)methyl]-5-methylpyrazol-3-yl]-3-[4-methoxy-3-(phenoxymethyl)phenyl]prop-2-enamide
CID 19409568
1-[1-[(2-fluorophenyl)methyl]-5-methylpyrazol-3-yl]-3-methylthiourea
CID 19403474
N-[1-[(2-fluorophenyl)methyl]-5-methylpyrazol-3-yl]-2,6-dimethoxybenzamide
CID 19411298
(E)-N-[1-[(2,4-dichlorophenyl)methyl]-5-methylpyrazol-3-yl]-3-(3-nitrophenyl)prop-2-enamide
CID 19337108
2-[3-[[1-[(2-fluorophenyl)methyl]-5-methylpyrazol-3-yl]carbamoyl]pyrazol-1-yl]acetic acid
CID 19501934
(E)-N-[1-[(2,6-dichlorophenyl)methyl]-5-methylpyrazol-3-yl]-3-(4-propan-2-ylphenyl)prop-2-enamide
CID 19339410
(E)-N-[1-[(2-chloro-6-fluorophenyl)methyl]-5-methylpyrazol-3-yl]-3-[4-methoxy-3-[(2-methylphenoxy)methyl]phenyl]prop-2-enamide
CID 19335473
N-[1-[(2-chlorophenyl)methyl]-5-methylpyrazol-3-yl]-2,2,3,3,4,4,4-heptafluorobutanamide
CID 19335237
N-[1-[(2-chlorophenyl)methyl]-5-methylpyrazol-3-yl]-4-methylbenzamide
CID 19335243

Frequently Asked Questions

What is the IUPAC name of (E)-3-(2-chlorophenyl)-N-[1-[(2-fluorophenyl)methyl]-5-methylpyrazol-3-yl]prop-2-enamide?
The IUPAC name of (E)-3-(2-chlorophenyl)-N-[1-[(2-fluorophenyl)methyl]-5-methylpyrazol-3-yl]prop-2-enamide (CID 19409508) is (E)-3-(2-chlorophenyl)-N-[1-[(2-fluorophenyl)methyl]-5-methylpyrazol-3-yl]prop-2-enamide.
What is the SMILES notation for (E)-3-(2-chlorophenyl)-N-[1-[(2-fluorophenyl)methyl]-5-methylpyrazol-3-yl]prop-2-enamide?
The canonical SMILES for (E)-3-(2-chlorophenyl)-N-[1-[(2-fluorophenyl)methyl]-5-methylpyrazol-3-yl]prop-2-enamide is Cc1cc(NC(=O)/C=C/c2ccccc2Cl)nn1Cc1ccccc1F.
What is the InChIKey of (E)-3-(2-chlorophenyl)-N-[1-[(2-fluorophenyl)methyl]-5-methylpyrazol-3-yl]prop-2-enamide?
The InChIKey is CIBMOVQXERYCOU-ZHACJKMWSA-N. The full InChI is InChI=1S/C20H17ClFN3O/c1-14-12-19(24-25(14)13-16-7-3-5-9-18(16)22)23-20(26)11-10-15-6-2-4-8-17(15)21/h2-12H,13H2,1H3,(H,23,24,26)/b11-10+.
What are the key properties of (E)-3-(2-chlorophenyl)-N-[1-[(2-fluorophenyl)methyl]-5-methylpyrazol-3-yl]prop-2-enamide?
(E)-3-(2-chlorophenyl)-N-[1-[(2-fluorophenyl)methyl]-5-methylpyrazol-3-yl]prop-2-enamide has a molecular weight of 369.83 g/mol, XLogP of 4.68, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(2-chlorophenyl)-N-[1-[(2-fluorophenyl)methyl]-5-methylpyrazol-3-yl]prop-2-enamide is sourced from PubChem (CID 19409508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).