(Z)-N-[4-chloro-1-[(3-fluorophenyl)methyl]pyrazol-3-yl]-3-[4-(difluoromethoxy)phenyl]prop-2-enamide

C20H15ClF3N3O2 — CID 19402763

IUPAC(Z)-N-[4-chloro-1-[(3-fluorophenyl)methyl]pyrazol-3-yl]-3-[4-(difluoromethoxy)phenyl]prop-2-enamide
SMILESO=C(/C=C\c1ccc(OC(F)F)cc1)Nc1nn(Cc2cccc(F)c2)cc1Cl
InChIInChI=1S/C20H15ClF3N3O2/c21-17-12-27(11-14-2-1-3-15(22)10-14)26-19(17)25-18(28)9-6-13-4-7-16(8-5-13)29-20(23)24/h1-10,12,20H,11H2,(H,25,26,28)/b9-6-
InChIKeyOQQBEFKTOPESPT-TWGQIWQCSA-N
MW421.81 g/mol
LogP4.98
Rot. Bonds7

About (Z)-N-[4-chloro-1-[(3-fluorophenyl)methyl]pyrazol-3-yl]-3-[4-(difluoromethoxy)phenyl]prop-2-enamide

(Z)-N-[4-chloro-1-[(3-fluorophenyl)methyl]pyrazol-3-yl]-3-[4-(difluoromethoxy)phenyl]prop-2-enamide (PubChem CID 19402763) has the molecular formula C20H15ClF3N3O2 and a molecular weight of 421.81 g/mol. Its IUPAC name is (Z)-N-[4-chloro-1-[(3-fluorophenyl)methyl]pyrazol-3-yl]-3-[4-(difluoromethoxy)phenyl]prop-2-enamide.

Molecular Properties

Compound Name(Z)-N-[4-chloro-1-[(3-fluorophenyl)methyl]pyrazol-3-yl]-3-[4-(difluoromethoxy)phenyl]prop-2-enamide
PubChem CID19402763
Molecular FormulaC20H15ClF3N3O2
Molecular Weight421.81 g/mol
Exact Mass421.08
IUPAC Name(Z)-N-[4-chloro-1-[(3-fluorophenyl)methyl]pyrazol-3-yl]-3-[4-(difluoromethoxy)phenyl]prop-2-enamide
SMILESO=C(/C=C\c1ccc(OC(F)F)cc1)Nc1nn(Cc2cccc(F)c2)cc1Cl
InChIInChI=1S/C20H15ClF3N3O2/c21-17-12-27(11-14-2-1-3-15(22)10-14)26-19(17)25-18(28)9-6-13-4-7-16(8-5-13)29-20(23)24/h1-10,12,20H,11H2,(H,25,26,28)/b9-6-
InChIKeyOQQBEFKTOPESPT-TWGQIWQCSA-N
XLogP4.98
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.81
LogP ≤ 54.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(Z)-N-[4-chloro-1-[(4-fluorophenyl)methyl]pyrazol-3-yl]-3-[4-(difluoromethoxy)phenyl]prop-2-enamide
CID 19409192
(E)-N-[4-chloro-1-[(3-fluorophenyl)methyl]pyrazol-3-yl]-3-(1-methylpyrazol-4-yl)prop-2-enamide
CID 19401081
(Z)-N-[4-bromo-1-[(4-fluorophenyl)methyl]pyrazol-3-yl]-3-[4-(difluoromethoxy)phenyl]prop-2-enamide
CID 19347313
N-[4-chloro-1-[(4-fluorophenyl)methyl]pyrazol-3-yl]-4-(difluoromethoxy)benzamide
CID 19409145
2-chloro-N-[4-chloro-1-[(3-fluorophenyl)methyl]pyrazol-3-yl]benzamide
CID 19401062
(Z)-N-[1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]-3-[4-(difluoromethoxy)phenyl]prop-2-enamide
CID 19285719
(E)-N-[4-chloro-1-[(4-fluorophenyl)methyl]pyrazol-3-yl]-3-[4-methoxy-3-[(3-methylphenoxy)methyl]phenyl]prop-2-enamide
CID 19409115
(E)-3-[2-[(3-fluorophenyl)methyl]indazol-5-yl]-N-hydroxyprop-2-enamide
CID 170647947
N-[4-chloro-1-[(3-fluorophenyl)methyl]pyrazol-3-yl]-4-methylbenzamide
CID 19402743
N-[4-chloro-1-[(3-fluorophenyl)methyl]pyrazol-3-yl]-2-(4-chloropyrazol-1-yl)acetamide
CID 19524977
1-[4-chloro-1-[(3-fluorophenyl)methyl]pyrazol-3-yl]-3-methylthiourea
CID 19401233
(E)-N-[4-chloro-1-[(4-fluorophenyl)methyl]pyrazol-3-yl]-3-(1-ethylpyrazol-4-yl)prop-2-enamide
CID 19409255

Frequently Asked Questions

What is the IUPAC name of (Z)-N-[4-chloro-1-[(3-fluorophenyl)methyl]pyrazol-3-yl]-3-[4-(difluoromethoxy)phenyl]prop-2-enamide?
The IUPAC name of (Z)-N-[4-chloro-1-[(3-fluorophenyl)methyl]pyrazol-3-yl]-3-[4-(difluoromethoxy)phenyl]prop-2-enamide (CID 19402763) is (Z)-N-[4-chloro-1-[(3-fluorophenyl)methyl]pyrazol-3-yl]-3-[4-(difluoromethoxy)phenyl]prop-2-enamide.
What is the SMILES notation for (Z)-N-[4-chloro-1-[(3-fluorophenyl)methyl]pyrazol-3-yl]-3-[4-(difluoromethoxy)phenyl]prop-2-enamide?
The canonical SMILES for (Z)-N-[4-chloro-1-[(3-fluorophenyl)methyl]pyrazol-3-yl]-3-[4-(difluoromethoxy)phenyl]prop-2-enamide is O=C(/C=C\c1ccc(OC(F)F)cc1)Nc1nn(Cc2cccc(F)c2)cc1Cl.
What is the InChIKey of (Z)-N-[4-chloro-1-[(3-fluorophenyl)methyl]pyrazol-3-yl]-3-[4-(difluoromethoxy)phenyl]prop-2-enamide?
The InChIKey is OQQBEFKTOPESPT-TWGQIWQCSA-N. The full InChI is InChI=1S/C20H15ClF3N3O2/c21-17-12-27(11-14-2-1-3-15(22)10-14)26-19(17)25-18(28)9-6-13-4-7-16(8-5-13)29-20(23)24/h1-10,12,20H,11H2,(H,25,26,28)/b9-6-.
What are the key properties of (Z)-N-[4-chloro-1-[(3-fluorophenyl)methyl]pyrazol-3-yl]-3-[4-(difluoromethoxy)phenyl]prop-2-enamide?
(Z)-N-[4-chloro-1-[(3-fluorophenyl)methyl]pyrazol-3-yl]-3-[4-(difluoromethoxy)phenyl]prop-2-enamide has a molecular weight of 421.81 g/mol, XLogP of 4.98, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-N-[4-chloro-1-[(3-fluorophenyl)methyl]pyrazol-3-yl]-3-[4-(difluoromethoxy)phenyl]prop-2-enamide is sourced from PubChem (CID 19402763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).