(E)-3-(5-chloro-1,3-dimethylpyrazol-4-yl)-N-[3-(difluoromethoxy)-4-methoxyphenyl]prop-2-enamide

C16H16ClF2N3O3 — CID 38083520

IUPAC(E)-3-(5-chloro-1,3-dimethylpyrazol-4-yl)-N-[3-(difluoromethoxy)-4-methoxyphenyl]prop-2-enamide
SMILESCOc1ccc(NC(=O)/C=C/c2c(C)nn(C)c2Cl)cc1OC(F)F
InChIInChI=1S/C16H16ClF2N3O3/c1-9-11(15(17)22(2)21-9)5-7-14(23)20-10-4-6-12(24-3)13(8-10)25-16(18)19/h4-8,16H,1-3H3,(H,20,23)/b7-5+
InChIKeyYNVNIFPZLOFESS-FNORWQNLSA-N
MW371.77 g/mol
LogP3.64
Rot. Bonds6

About (E)-3-(5-chloro-1,3-dimethylpyrazol-4-yl)-N-[3-(difluoromethoxy)-4-methoxyphenyl]prop-2-enamide

(E)-3-(5-chloro-1,3-dimethylpyrazol-4-yl)-N-[3-(difluoromethoxy)-4-methoxyphenyl]prop-2-enamide (PubChem CID 38083520) has the molecular formula C16H16ClF2N3O3 and a molecular weight of 371.77 g/mol. Its IUPAC name is (E)-3-(5-chloro-1,3-dimethylpyrazol-4-yl)-N-[3-(difluoromethoxy)-4-methoxyphenyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(5-chloro-1,3-dimethylpyrazol-4-yl)-N-[3-(difluoromethoxy)-4-methoxyphenyl]prop-2-enamide
PubChem CID38083520
Molecular FormulaC16H16ClF2N3O3
Molecular Weight371.77 g/mol
Exact Mass371.08
IUPAC Name(E)-3-(5-chloro-1,3-dimethylpyrazol-4-yl)-N-[3-(difluoromethoxy)-4-methoxyphenyl]prop-2-enamide
SMILESCOc1ccc(NC(=O)/C=C/c2c(C)nn(C)c2Cl)cc1OC(F)F
InChIInChI=1S/C16H16ClF2N3O3/c1-9-11(15(17)22(2)21-9)5-7-14(23)20-10-4-6-12(24-3)13(8-10)25-16(18)19/h4-8,16H,1-3H3,(H,20,23)/b7-5+
InChIKeyYNVNIFPZLOFESS-FNORWQNLSA-N
XLogP3.64
TPSA65.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.77
LogP ≤ 53.64
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-3-methyl-1-(2-methylpropyl)pyrazol-4-yl]-N-[3-(difluoromethoxy)-4-methoxyphenyl]prop-2-enamide
CID 46633180
(E)-N-(3-acetamido-4-methoxyphenyl)-3-(5-chloro-1,3-dimethylpyrazol-4-yl)prop-2-enamide
CID 33308735
(E)-3-(5-chloro-1,3-dimethylpyrazol-4-yl)-N-[(3,4-dimethoxyphenyl)methyl]prop-2-enamide
CID 51305031
(E)-3-(5-chloro-1,3-dimethylpyrazol-4-yl)-N-(4-methylsulfonylphenyl)prop-2-enamide
CID 134036405
(E)-3-(5-chloro-1,3-dimethylpyrazol-4-yl)-N-(3-methylsulfanylphenyl)prop-2-enamide
CID 51309340
(E)-3-(3-chloro-1-benzothiophen-2-yl)-N-[3-(difluoromethoxy)-4-methoxyphenyl]prop-2-enamide
CID 18275311
(E)-3-(5-chloro-1,3-dimethylpyrazol-4-yl)-N-(2-oxo-1,3,4,5-tetrahydro-1-benzazepin-8-yl)prop-2-enamide
CID 166280350
(E)-N-(3-chloro-4-methylphenyl)-3-[4-(difluoromethoxy)-3-methoxyphenyl]prop-2-enamide
CID 2371149
(E)-N-[3-(difluoromethoxy)-4-methoxyphenyl]-3-[2-(trifluoromethoxy)phenyl]prop-2-enamide
CID 55615883
(E)-N-[3-(difluoromethoxy)-4-methoxyphenyl]-3-[4-(trifluoromethoxy)phenyl]prop-2-enamide
CID 46530562
N-(5-acetamido-2-methoxyphenyl)-3-[5-chloro-3-methyl-1-(2-methylpropyl)pyrazol-4-yl]prop-2-enamide
CID 74493622
(E)-3-(5-chloro-1,3-dimethylpyrazol-4-yl)-N-(2,4-dimethylphenyl)prop-2-enamide
CID 25400166

Frequently Asked Questions

What is the IUPAC name of (E)-3-(5-chloro-1,3-dimethylpyrazol-4-yl)-N-[3-(difluoromethoxy)-4-methoxyphenyl]prop-2-enamide?
The IUPAC name of (E)-3-(5-chloro-1,3-dimethylpyrazol-4-yl)-N-[3-(difluoromethoxy)-4-methoxyphenyl]prop-2-enamide (CID 38083520) is (E)-3-(5-chloro-1,3-dimethylpyrazol-4-yl)-N-[3-(difluoromethoxy)-4-methoxyphenyl]prop-2-enamide.
What is the SMILES notation for (E)-3-(5-chloro-1,3-dimethylpyrazol-4-yl)-N-[3-(difluoromethoxy)-4-methoxyphenyl]prop-2-enamide?
The canonical SMILES for (E)-3-(5-chloro-1,3-dimethylpyrazol-4-yl)-N-[3-(difluoromethoxy)-4-methoxyphenyl]prop-2-enamide is COc1ccc(NC(=O)/C=C/c2c(C)nn(C)c2Cl)cc1OC(F)F.
What is the InChIKey of (E)-3-(5-chloro-1,3-dimethylpyrazol-4-yl)-N-[3-(difluoromethoxy)-4-methoxyphenyl]prop-2-enamide?
The InChIKey is YNVNIFPZLOFESS-FNORWQNLSA-N. The full InChI is InChI=1S/C16H16ClF2N3O3/c1-9-11(15(17)22(2)21-9)5-7-14(23)20-10-4-6-12(24-3)13(8-10)25-16(18)19/h4-8,16H,1-3H3,(H,20,23)/b7-5+.
What are the key properties of (E)-3-(5-chloro-1,3-dimethylpyrazol-4-yl)-N-[3-(difluoromethoxy)-4-methoxyphenyl]prop-2-enamide?
(E)-3-(5-chloro-1,3-dimethylpyrazol-4-yl)-N-[3-(difluoromethoxy)-4-methoxyphenyl]prop-2-enamide has a molecular weight of 371.77 g/mol, XLogP of 3.64, 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-1,3-dimethylpyrazol-4-yl)-N-[3-(difluoromethoxy)-4-methoxyphenyl]prop-2-enamide is sourced from PubChem (CID 38083520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).