N-[1-(3-chloro-2-fluorophenyl)-3-(2,6-difluoro-4-methoxyphenyl)-2-methyl-5-oxopyrazol-4-yl]-4-(difluoromethoxy)benzamide

C25H17ClF5N3O4 — CID 162437170

IUPACN-[1-(3-chloro-2-fluorophenyl)-3-(2,6-difluoro-4-methoxyphenyl)-2-methyl-5-oxopyrazol-4-yl]-4-(difluoromethoxy)benzamide
SMILESCOc1cc(F)c(-c2c(NC(=O)c3ccc(OC(F)F)cc3)c(=O)n(-c3cccc(Cl)c3F)n2C)c(F)c1
InChIInChI=1S/C25H17ClF5N3O4/c1-33-22(19-16(27)10-14(37-2)11-17(19)28)21(24(36)34(33)18-5-3-4-15(26)20(18)29)32-23(35)12-6-8-13(9-7-12)38-25(30)31/h3-11,25H,1-2H3,(H,32,35)
InChIKeyCUGQNQQFQIXXPQ-UHFFFAOYSA-N
MW553.87 g/mol
LogP5.78
Rot. Bonds7

About N-[1-(3-chloro-2-fluorophenyl)-3-(2,6-difluoro-4-methoxyphenyl)-2-methyl-5-oxopyrazol-4-yl]-4-(difluoromethoxy)benzamide

N-[1-(3-chloro-2-fluorophenyl)-3-(2,6-difluoro-4-methoxyphenyl)-2-methyl-5-oxopyrazol-4-yl]-4-(difluoromethoxy)benzamide (PubChem CID 162437170) has the molecular formula C25H17ClF5N3O4 and a molecular weight of 553.87 g/mol. Its IUPAC name is N-[1-(3-chloro-2-fluorophenyl)-3-(2,6-difluoro-4-methoxyphenyl)-2-methyl-5-oxopyrazol-4-yl]-4-(difluoromethoxy)benzamide.

Molecular Properties

Compound NameN-[1-(3-chloro-2-fluorophenyl)-3-(2,6-difluoro-4-methoxyphenyl)-2-methyl-5-oxopyrazol-4-yl]-4-(difluoromethoxy)benzamide
PubChem CID162437170
Molecular FormulaC25H17ClF5N3O4
Molecular Weight553.87 g/mol
Exact Mass553.08
IUPAC NameN-[1-(3-chloro-2-fluorophenyl)-3-(2,6-difluoro-4-methoxyphenyl)-2-methyl-5-oxopyrazol-4-yl]-4-(difluoromethoxy)benzamide
SMILESCOc1cc(F)c(-c2c(NC(=O)c3ccc(OC(F)F)cc3)c(=O)n(-c3cccc(Cl)c3F)n2C)c(F)c1
InChIInChI=1S/C25H17ClF5N3O4/c1-33-22(19-16(27)10-14(37-2)11-17(19)28)21(24(36)34(33)18-5-3-4-15(26)20(18)29)32-23(35)12-6-8-13(9-7-12)38-25(30)31/h3-11,25H,1-2H3,(H,32,35)
InChIKeyCUGQNQQFQIXXPQ-UHFFFAOYSA-N
XLogP5.78
TPSA74.49 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500553.87
LogP ≤ 55.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

4-(difluoromethoxy)-N-[3-(2,6-difluoro-4-methoxyphenyl)-1-(5-methoxy-3-pyridinyl)-2-methyl-5-oxopyrazol-4-yl]benzamide
CID 162436939
4-(difluoromethoxy)-N-[3-(2,6-difluoro-4-methoxyphenyl)-1-(6-ethyl-2-pyridinyl)-2-methyl-5-oxopyrazol-4-yl]benzamide
CID 162437073
N-[1-cyclopropyl-3-(2,6-difluoro-4-methoxyphenyl)-2-methyl-5-oxopyrazol-4-yl]-4-(difluoromethoxy)benzamide
CID 162437143
4-(difluoromethoxy)-N-[5-(2,6-difluoro-4-methoxyphenyl)-1-methyl-3-oxo-2-[3-(trifluoromethyl)-2-pyridinyl]pyrazol-4-yl]benzamide
CID 162437101
N-[1-[6-chloro-3-(dimethylamino)-2-pyridinyl]-3-(2,6-difluoro-4-methoxyphenyl)-2-methyl-5-oxopyrazol-4-yl]-4-(difluoromethoxy)benzamide
CID 169016012
4-(difluoromethoxy)-N-[3-(2,6-difluoro-4-methoxyphenyl)-1-[6-(2-hydroxyethylamino)-4-methoxy-2-pyridinyl]-2-methyl-5-oxopyrazol-4-yl]benzamide
CID 162437115
4-(difluoromethoxy)-N-[3-(2,6-difluoro-4-methoxyphenyl)-1-(4-methoxy-6-morpholin-4-yl-2-pyridinyl)-2-methyl-5-oxopyrazol-4-yl]benzamide
CID 162436878
4-(difluoromethoxy)-N-[3-(2,6-difluoro-4-methoxyphenyl)-1-[6-(2-hydroxyethoxy)-3-(trifluoromethyl)-2-pyridinyl]-2-methyl-5-oxopyrazol-4-yl]benzamide
CID 169015926
N-[1-(3-cyano-4-cyclohexyl-2-pyridinyl)-3-(2,6-difluoro-4-methoxyphenyl)-2-methyl-5-oxopyrazol-4-yl]-4-(difluoromethoxy)benzamide
CID 162437188
4-(difluoromethoxy)-N-[5-(2,6-difluoro-4-methoxyphenyl)-1-methyl-2-[6-methyl-4-[(3-methyloxetan-3-yl)methoxy]-2-pyridinyl]-3-oxopyrazol-4-yl]benzamide
CID 162437020
4-(difluoromethoxy)-N-[5-(2,6-difluoro-4-methoxyphenyl)-1-methyl-2-[6-(1-methylsulfonyl-3,6-dihydro-2H-pyridin-4-yl)-3-(trifluoromethyl)-2-pyridinyl]-3-oxopyrazol-4-yl]benzamide
CID 162436955
4-(difluoromethoxy)-N-[5-(2,6-difluoro-4-methoxyphenyl)-1-methyl-2-[6-methyl-4-(oxolan-2-ylmethoxy)-2-pyridinyl]-3-oxopyrazol-4-yl]benzamide
CID 162437030

Frequently Asked Questions

What is the IUPAC name of N-[1-(3-chloro-2-fluorophenyl)-3-(2,6-difluoro-4-methoxyphenyl)-2-methyl-5-oxopyrazol-4-yl]-4-(difluoromethoxy)benzamide?
The IUPAC name of N-[1-(3-chloro-2-fluorophenyl)-3-(2,6-difluoro-4-methoxyphenyl)-2-methyl-5-oxopyrazol-4-yl]-4-(difluoromethoxy)benzamide (CID 162437170) is N-[1-(3-chloro-2-fluorophenyl)-3-(2,6-difluoro-4-methoxyphenyl)-2-methyl-5-oxopyrazol-4-yl]-4-(difluoromethoxy)benzamide.
What is the SMILES notation for N-[1-(3-chloro-2-fluorophenyl)-3-(2,6-difluoro-4-methoxyphenyl)-2-methyl-5-oxopyrazol-4-yl]-4-(difluoromethoxy)benzamide?
The canonical SMILES for N-[1-(3-chloro-2-fluorophenyl)-3-(2,6-difluoro-4-methoxyphenyl)-2-methyl-5-oxopyrazol-4-yl]-4-(difluoromethoxy)benzamide is COc1cc(F)c(-c2c(NC(=O)c3ccc(OC(F)F)cc3)c(=O)n(-c3cccc(Cl)c3F)n2C)c(F)c1.
What is the InChIKey of N-[1-(3-chloro-2-fluorophenyl)-3-(2,6-difluoro-4-methoxyphenyl)-2-methyl-5-oxopyrazol-4-yl]-4-(difluoromethoxy)benzamide?
The InChIKey is CUGQNQQFQIXXPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H17ClF5N3O4/c1-33-22(19-16(27)10-14(37-2)11-17(19)28)21(24(36)34(33)18-5-3-4-15(26)20(18)29)32-23(35)12-6-8-13(9-7-12)38-25(30)31/h3-11,25H,1-2H3,(H,32,35).
What are the key properties of N-[1-(3-chloro-2-fluorophenyl)-3-(2,6-difluoro-4-methoxyphenyl)-2-methyl-5-oxopyrazol-4-yl]-4-(difluoromethoxy)benzamide?
N-[1-(3-chloro-2-fluorophenyl)-3-(2,6-difluoro-4-methoxyphenyl)-2-methyl-5-oxopyrazol-4-yl]-4-(difluoromethoxy)benzamide has a molecular weight of 553.87 g/mol, XLogP of 5.78, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(3-chloro-2-fluorophenyl)-3-(2,6-difluoro-4-methoxyphenyl)-2-methyl-5-oxopyrazol-4-yl]-4-(difluoromethoxy)benzamide is sourced from PubChem (CID 162437170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).