(Z)-N-[1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]-3-[4-(difluoromethoxy)phenyl]prop-2-enamide

C20H15ClF3N3O2 — CID 19285719

IUPAC(Z)-N-[1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]-3-[4-(difluoromethoxy)phenyl]prop-2-enamide
SMILESO=C(/C=C\c1ccc(OC(F)F)cc1)Nc1ccn(Cc2c(F)cccc2Cl)n1
InChIInChI=1S/C20H15ClF3N3O2/c21-16-2-1-3-17(22)15(16)12-27-11-10-18(26-27)25-19(28)9-6-13-4-7-14(8-5-13)29-20(23)24/h1-11,20H,12H2,(H,25,26,28)/b9-6-
InChIKeyYIKBQTMXKIZAQK-TWGQIWQCSA-N
MW421.81 g/mol
LogP4.98
Rot. Bonds7

About (Z)-N-[1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]-3-[4-(difluoromethoxy)phenyl]prop-2-enamide

(Z)-N-[1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]-3-[4-(difluoromethoxy)phenyl]prop-2-enamide (PubChem CID 19285719) has the molecular formula C20H15ClF3N3O2 and a molecular weight of 421.81 g/mol. Its IUPAC name is (Z)-N-[1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]-3-[4-(difluoromethoxy)phenyl]prop-2-enamide.

Molecular Properties

Compound Name(Z)-N-[1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]-3-[4-(difluoromethoxy)phenyl]prop-2-enamide
PubChem CID19285719
Molecular FormulaC20H15ClF3N3O2
Molecular Weight421.81 g/mol
Exact Mass421.08
IUPAC Name(Z)-N-[1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]-3-[4-(difluoromethoxy)phenyl]prop-2-enamide
SMILESO=C(/C=C\c1ccc(OC(F)F)cc1)Nc1ccn(Cc2c(F)cccc2Cl)n1
InChIInChI=1S/C20H15ClF3N3O2/c21-16-2-1-3-17(22)15(16)12-27-11-10-18(26-27)25-19(28)9-6-13-4-7-14(8-5-13)29-20(23)24/h1-11,20H,12H2,(H,25,26,28)/b9-6-
InChIKeyYIKBQTMXKIZAQK-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

(E)-N-[1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]-3-(1-ethylpyrazol-4-yl)prop-2-enamide
CID 19285781
N-[1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]acetamide
CID 1247534
(E)-3-(2-chlorophenyl)-N-[1-[(2,6-dichlorophenyl)methyl]pyrazol-3-yl]prop-2-enamide
CID 19406967
1,3-bis[1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]thiourea
CID 19395194
N-[1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]-2-naphthalen-2-yloxyacetamide
CID 19285589
N-[1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]-4-ethoxybenzamide
CID 1246315
(Z)-N-[4-chloro-1-[(3-fluorophenyl)methyl]pyrazol-3-yl]-3-[4-(difluoromethoxy)phenyl]prop-2-enamide
CID 19402763
(Z)-N-[4-chloro-1-[(4-fluorophenyl)methyl]pyrazol-3-yl]-3-[4-(difluoromethoxy)phenyl]prop-2-enamide
CID 19409192
N-[1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]-2,6-dimethoxybenzamide
CID 19285747
(E)-N-(5-chloro-2-pyridinyl)-3-[4-(difluoromethoxy)phenyl]prop-2-enamide
CID 33327740
N-[1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]-2,4-dimethoxybenzamide
CID 19285749
(Z)-N-[1-[(2-chlorophenyl)methyl]pyrazol-4-yl]-3-[4-(difluoromethoxy)phenyl]prop-2-enamide
CID 19397736

Frequently Asked Questions

What is the IUPAC name of (Z)-N-[1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]-3-[4-(difluoromethoxy)phenyl]prop-2-enamide?
The IUPAC name of (Z)-N-[1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]-3-[4-(difluoromethoxy)phenyl]prop-2-enamide (CID 19285719) is (Z)-N-[1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]-3-[4-(difluoromethoxy)phenyl]prop-2-enamide.
What is the SMILES notation for (Z)-N-[1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]-3-[4-(difluoromethoxy)phenyl]prop-2-enamide?
The canonical SMILES for (Z)-N-[1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]-3-[4-(difluoromethoxy)phenyl]prop-2-enamide is O=C(/C=C\c1ccc(OC(F)F)cc1)Nc1ccn(Cc2c(F)cccc2Cl)n1.
What is the InChIKey of (Z)-N-[1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]-3-[4-(difluoromethoxy)phenyl]prop-2-enamide?
The InChIKey is YIKBQTMXKIZAQK-TWGQIWQCSA-N. The full InChI is InChI=1S/C20H15ClF3N3O2/c21-16-2-1-3-17(22)15(16)12-27-11-10-18(26-27)25-19(28)9-6-13-4-7-14(8-5-13)29-20(23)24/h1-11,20H,12H2,(H,25,26,28)/b9-6-.
What are the key properties of (Z)-N-[1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]-3-[4-(difluoromethoxy)phenyl]prop-2-enamide?
(Z)-N-[1-[(2-chloro-6-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-[1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]-3-[4-(difluoromethoxy)phenyl]prop-2-enamide is sourced from PubChem (CID 19285719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).