N-[1-[(5-acetylfuran-2-yl)methyl]pyrazol-3-yl]-3-(2-chloro-6-fluorophenyl)prop-2-enamide

C19H15ClFN3O3 — CID 66929064

IUPACN-[1-[(5-acetylfuran-2-yl)methyl]pyrazol-3-yl]-3-(2-chloro-6-fluorophenyl)prop-2-enamide
SMILESCC(=O)c1ccc(Cn2ccc(NC(=O)C=Cc3c(F)cccc3Cl)n2)o1
InChIInChI=1S/C19H15ClFN3O3/c1-12(25)17-7-5-13(27-17)11-24-10-9-18(23-24)22-19(26)8-6-14-15(20)3-2-4-16(14)21/h2-10H,11H2,1H3,(H,22,23,26)
InChIKeyZXSYCZFDXNWRHS-UHFFFAOYSA-N
MW387.80 g/mol
LogP4.17
Rot. Bonds6

About N-[1-[(5-acetylfuran-2-yl)methyl]pyrazol-3-yl]-3-(2-chloro-6-fluorophenyl)prop-2-enamide

N-[1-[(5-acetylfuran-2-yl)methyl]pyrazol-3-yl]-3-(2-chloro-6-fluorophenyl)prop-2-enamide (PubChem CID 66929064) has the molecular formula C19H15ClFN3O3 and a molecular weight of 387.80 g/mol. Its IUPAC name is N-[1-[(5-acetylfuran-2-yl)methyl]pyrazol-3-yl]-3-(2-chloro-6-fluorophenyl)prop-2-enamide.

Molecular Properties

Compound NameN-[1-[(5-acetylfuran-2-yl)methyl]pyrazol-3-yl]-3-(2-chloro-6-fluorophenyl)prop-2-enamide
PubChem CID66929064
Molecular FormulaC19H15ClFN3O3
Molecular Weight387.80 g/mol
Exact Mass387.08
IUPAC NameN-[1-[(5-acetylfuran-2-yl)methyl]pyrazol-3-yl]-3-(2-chloro-6-fluorophenyl)prop-2-enamide
SMILESCC(=O)c1ccc(Cn2ccc(NC(=O)C=Cc3c(F)cccc3Cl)n2)o1
InChIInChI=1S/C19H15ClFN3O3/c1-12(25)17-7-5-13(27-17)11-24-10-9-18(23-24)22-19(26)8-6-14-15(20)3-2-4-16(14)21/h2-10H,11H2,1H3,(H,22,23,26)
InChIKeyZXSYCZFDXNWRHS-UHFFFAOYSA-N
XLogP4.17
TPSA77.13 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.80
LogP ≤ 54.17
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

(Z)-N-[1-[(5-acetylfuran-2-yl)methyl]pyrazol-3-yl]-3-(2-chloro-4-fluorophenyl)prop-2-enamide
CID 66928421
(2,6-dichlorophenyl)methyl N-[1-[(5-acetylfuran-2-yl)methyl]pyrazol-3-yl]carbamate
CID 42647027
(E)-3-(2-chlorophenyl)-N-[1-[(4-chlorophenyl)methyl]pyrazol-3-yl]prop-2-enamide
CID 19283652
(E)-3-(2,6-difluorophenyl)-N-[1-(pyridin-2-ylmethyl)pyrazol-3-yl]prop-2-enamide
CID 51101513
(E)-3-(2-chloro-6-fluorophenyl)-N-[6-[[(E)-3-(2-chloro-6-fluorophenyl)prop-2-enoyl]amino]-2-pyridinyl]prop-2-enamide
CID 6165611
(2-chloro-4-fluorophenyl)methyl N-[1-[(5-acetylfuran-2-yl)methyl]pyrazol-3-yl]carbamate
CID 42647025
(E)-3-(2-chlorophenyl)-N-[1-[(2,6-dichlorophenyl)methyl]pyrazol-3-yl]prop-2-enamide
CID 19406967
N-[1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]acetamide
CID 1247534
(E)-N-[1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]-3-(1-ethylpyrazol-4-yl)prop-2-enamide
CID 19285781
(Z)-N-[2-[(5-acetylfuran-2-yl)methyl]triazol-4-yl]-3-(3-methylphenyl)prop-2-enamide
CID 67366187
N-[1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]-5-[(2,6-dimethylphenoxy)methyl]furan-2-carboxamide
CID 19285683
(E)-N-[2-[(5-acetylfuran-2-yl)methyl]triazol-4-yl]-3-[2-(trifluoromethyl)phenyl]prop-2-enamide
CID 42645324

Frequently Asked Questions

What is the IUPAC name of N-[1-[(5-acetylfuran-2-yl)methyl]pyrazol-3-yl]-3-(2-chloro-6-fluorophenyl)prop-2-enamide?
The IUPAC name of N-[1-[(5-acetylfuran-2-yl)methyl]pyrazol-3-yl]-3-(2-chloro-6-fluorophenyl)prop-2-enamide (CID 66929064) is N-[1-[(5-acetylfuran-2-yl)methyl]pyrazol-3-yl]-3-(2-chloro-6-fluorophenyl)prop-2-enamide.
What is the SMILES notation for N-[1-[(5-acetylfuran-2-yl)methyl]pyrazol-3-yl]-3-(2-chloro-6-fluorophenyl)prop-2-enamide?
The canonical SMILES for N-[1-[(5-acetylfuran-2-yl)methyl]pyrazol-3-yl]-3-(2-chloro-6-fluorophenyl)prop-2-enamide is CC(=O)c1ccc(Cn2ccc(NC(=O)C=Cc3c(F)cccc3Cl)n2)o1.
What is the InChIKey of N-[1-[(5-acetylfuran-2-yl)methyl]pyrazol-3-yl]-3-(2-chloro-6-fluorophenyl)prop-2-enamide?
The InChIKey is ZXSYCZFDXNWRHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15ClFN3O3/c1-12(25)17-7-5-13(27-17)11-24-10-9-18(23-24)22-19(26)8-6-14-15(20)3-2-4-16(14)21/h2-10H,11H2,1H3,(H,22,23,26).
What are the key properties of N-[1-[(5-acetylfuran-2-yl)methyl]pyrazol-3-yl]-3-(2-chloro-6-fluorophenyl)prop-2-enamide?
N-[1-[(5-acetylfuran-2-yl)methyl]pyrazol-3-yl]-3-(2-chloro-6-fluorophenyl)prop-2-enamide has a molecular weight of 387.80 g/mol, XLogP of 4.17, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[(5-acetylfuran-2-yl)methyl]pyrazol-3-yl]-3-(2-chloro-6-fluorophenyl)prop-2-enamide is sourced from PubChem (CID 66929064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).