3-(5-chloro-1,3-dimethylpyrazol-4-yl)-N-[2-(difluoromethylsulfonyl)phenyl]prop-2-enamide

C15H14ClF2N3O3S — CID 76857685

IUPAC3-(5-chloro-1,3-dimethylpyrazol-4-yl)-N-[2-(difluoromethylsulfonyl)phenyl]prop-2-enamide
SMILESCc1nn(C)c(Cl)c1C=CC(=O)Nc1ccccc1S(=O)(=O)C(F)F
InChIInChI=1S/C15H14ClF2N3O3S/c1-9-10(14(16)21(2)20-9)7-8-13(22)19-11-5-3-4-6-12(11)25(23,24)15(17)18/h3-8,15H,1-2H3,(H,19,22)
InChIKeySIGZVIQXJWCHMG-UHFFFAOYSA-N
MW389.81 g/mol
LogP3.03
Rot. Bonds5

About 3-(5-chloro-1,3-dimethylpyrazol-4-yl)-N-[2-(difluoromethylsulfonyl)phenyl]prop-2-enamide

3-(5-chloro-1,3-dimethylpyrazol-4-yl)-N-[2-(difluoromethylsulfonyl)phenyl]prop-2-enamide (PubChem CID 76857685) has the molecular formula C15H14ClF2N3O3S and a molecular weight of 389.81 g/mol. Its IUPAC name is 3-(5-chloro-1,3-dimethylpyrazol-4-yl)-N-[2-(difluoromethylsulfonyl)phenyl]prop-2-enamide.

Molecular Properties

Compound Name3-(5-chloro-1,3-dimethylpyrazol-4-yl)-N-[2-(difluoromethylsulfonyl)phenyl]prop-2-enamide
PubChem CID76857685
Molecular FormulaC15H14ClF2N3O3S
Molecular Weight389.81 g/mol
Exact Mass389.04
IUPAC Name3-(5-chloro-1,3-dimethylpyrazol-4-yl)-N-[2-(difluoromethylsulfonyl)phenyl]prop-2-enamide
SMILESCc1nn(C)c(Cl)c1C=CC(=O)Nc1ccccc1S(=O)(=O)C(F)F
InChIInChI=1S/C15H14ClF2N3O3S/c1-9-10(14(16)21(2)20-9)7-8-13(22)19-11-5-3-4-6-12(11)25(23,24)15(17)18/h3-8,15H,1-2H3,(H,19,22)
InChIKeySIGZVIQXJWCHMG-UHFFFAOYSA-N
XLogP3.03
TPSA81.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.81
LogP ≤ 53.03
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-(5-chloro-1,3-dimethylpyrazol-4-yl)-N-(2,4-dimethylphenyl)prop-2-enamide
CID 25400166
(E)-3-(5-chloro-1,3-dimethylpyrazol-4-yl)-N-(1-methylpyrazol-3-yl)prop-2-enamide
CID 51315069
tert-butyl N-[[2-[[(E)-3-(5-chloro-1,3-dimethylpyrazol-4-yl)prop-2-enoyl]amino]phenyl]methyl]-N-ethylcarbamate
CID 60557946
3-(2-bromophenyl)-N-[2-(difluoromethylsulfonyl)phenyl]prop-2-enamide
CID 76858905
(E)-3-(5-chloro-1,3-dimethylpyrazol-4-yl)-N-(4-methylsulfonylphenyl)prop-2-enamide
CID 134036405
(E)-3-(1-butyl-5-chloro-3-methylpyrazol-4-yl)-N-(2-methylsulfanylphenyl)prop-2-enamide
CID 31494422
2-chloro-N'-[(E)-3-(5-chloro-1,3-dimethylpyrazol-4-yl)prop-2-enoyl]benzohydrazide
CID 35930069
(E)-3-(5-chloro-1,3-dimethylpyrazol-4-yl)-N-quinolin-3-ylprop-2-enamide
CID 29330569
(E)-3-(5-chloro-1,3-dimethylpyrazol-4-yl)-N-(3-methylsulfanylphenyl)prop-2-enamide
CID 51309340
(E)-3-(5-chloro-1,3-dimethylpyrazol-4-yl)-N-[3-(difluoromethoxy)-4-methoxyphenyl]prop-2-enamide
CID 38083520
3-(5-chloro-1,3-dimethylpyrazol-4-yl)-N-phenylmethoxyprop-2-enamide
CID 74626756
(E)-3-[5-chloro-3-methyl-1-(2-methylpropyl)pyrazol-4-yl]-N-[2-(difluoromethoxy)phenyl]prop-2-enamide
CID 43000304

Frequently Asked Questions

What is the IUPAC name of 3-(5-chloro-1,3-dimethylpyrazol-4-yl)-N-[2-(difluoromethylsulfonyl)phenyl]prop-2-enamide?
The IUPAC name of 3-(5-chloro-1,3-dimethylpyrazol-4-yl)-N-[2-(difluoromethylsulfonyl)phenyl]prop-2-enamide (CID 76857685) is 3-(5-chloro-1,3-dimethylpyrazol-4-yl)-N-[2-(difluoromethylsulfonyl)phenyl]prop-2-enamide.
What is the SMILES notation for 3-(5-chloro-1,3-dimethylpyrazol-4-yl)-N-[2-(difluoromethylsulfonyl)phenyl]prop-2-enamide?
The canonical SMILES for 3-(5-chloro-1,3-dimethylpyrazol-4-yl)-N-[2-(difluoromethylsulfonyl)phenyl]prop-2-enamide is Cc1nn(C)c(Cl)c1C=CC(=O)Nc1ccccc1S(=O)(=O)C(F)F.
What is the InChIKey of 3-(5-chloro-1,3-dimethylpyrazol-4-yl)-N-[2-(difluoromethylsulfonyl)phenyl]prop-2-enamide?
The InChIKey is SIGZVIQXJWCHMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14ClF2N3O3S/c1-9-10(14(16)21(2)20-9)7-8-13(22)19-11-5-3-4-6-12(11)25(23,24)15(17)18/h3-8,15H,1-2H3,(H,19,22).
What are the key properties of 3-(5-chloro-1,3-dimethylpyrazol-4-yl)-N-[2-(difluoromethylsulfonyl)phenyl]prop-2-enamide?
3-(5-chloro-1,3-dimethylpyrazol-4-yl)-N-[2-(difluoromethylsulfonyl)phenyl]prop-2-enamide has a molecular weight of 389.81 g/mol, XLogP of 3.03, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-chloro-1,3-dimethylpyrazol-4-yl)-N-[2-(difluoromethylsulfonyl)phenyl]prop-2-enamide is sourced from PubChem (CID 76857685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).