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

C22H19F4N3O4 — CID 162437143

IUPACN-[1-cyclopropyl-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(C3CC3)n2C)c(F)c1
InChIInChI=1S/C22H19F4N3O4/c1-28-19(17-15(23)9-14(32-2)10-16(17)24)18(21(31)29(28)12-5-6-12)27-20(30)11-3-7-13(8-4-11)33-22(25)26/h3-4,7-10,12,22H,5-6H2,1-2H3,(H,27,30)
InChIKeyUOWNULWWYXRJCJ-UHFFFAOYSA-N
MW465.40 g/mol
LogP4.33
Rot. Bonds7

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

N-[1-cyclopropyl-3-(2,6-difluoro-4-methoxyphenyl)-2-methyl-5-oxopyrazol-4-yl]-4-(difluoromethoxy)benzamide (PubChem CID 162437143) has the molecular formula C22H19F4N3O4 and a molecular weight of 465.40 g/mol. Its IUPAC name is N-[1-cyclopropyl-3-(2,6-difluoro-4-methoxyphenyl)-2-methyl-5-oxopyrazol-4-yl]-4-(difluoromethoxy)benzamide.

Molecular Properties

Compound NameN-[1-cyclopropyl-3-(2,6-difluoro-4-methoxyphenyl)-2-methyl-5-oxopyrazol-4-yl]-4-(difluoromethoxy)benzamide
PubChem CID162437143
Molecular FormulaC22H19F4N3O4
Molecular Weight465.40 g/mol
Exact Mass465.13
IUPAC NameN-[1-cyclopropyl-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(C3CC3)n2C)c(F)c1
InChIInChI=1S/C22H19F4N3O4/c1-28-19(17-15(23)9-14(32-2)10-16(17)24)18(21(31)29(28)12-5-6-12)27-20(30)11-3-7-13(8-4-11)33-22(25)26/h3-4,7-10,12,22H,5-6H2,1-2H3,(H,27,30)
InChIKeyUOWNULWWYXRJCJ-UHFFFAOYSA-N
XLogP4.33
TPSA74.49 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.40
LogP ≤ 54.33
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
N-[1-(3-chloro-2-fluorophenyl)-3-(2,6-difluoro-4-methoxyphenyl)-2-methyl-5-oxopyrazol-4-yl]-4-(difluoromethoxy)benzamide
CID 162437170
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-hydroxyethylamino)-4-methoxy-2-pyridinyl]-2-methyl-5-oxopyrazol-4-yl]benzamide
CID 162437115
4-(difluoromethoxy)-N-[5-(2,6-difluoro-4-methoxyphenyl)-1-methyl-3-oxo-2-[3-(trifluoromethyl)-2-pyridinyl]pyrazol-4-yl]benzamide
CID 162437101
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-(3-cyano-4-cyclohexyl-2-pyridinyl)-3-(2,6-difluoro-4-methoxyphenyl)-2-methyl-5-oxopyrazol-4-yl]-4-(difluoromethoxy)benzamide
CID 162437188
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-[5-(2,6-difluoro-4-methoxyphenyl)-1-methyl-2-[6-methyl-4-(oxolan-2-ylmethoxy)-2-pyridinyl]-3-oxopyrazol-4-yl]benzamide
CID 162437030
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
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

Frequently Asked Questions

What is the IUPAC name of N-[1-cyclopropyl-3-(2,6-difluoro-4-methoxyphenyl)-2-methyl-5-oxopyrazol-4-yl]-4-(difluoromethoxy)benzamide?
The IUPAC name of N-[1-cyclopropyl-3-(2,6-difluoro-4-methoxyphenyl)-2-methyl-5-oxopyrazol-4-yl]-4-(difluoromethoxy)benzamide (CID 162437143) is N-[1-cyclopropyl-3-(2,6-difluoro-4-methoxyphenyl)-2-methyl-5-oxopyrazol-4-yl]-4-(difluoromethoxy)benzamide.
What is the SMILES notation for N-[1-cyclopropyl-3-(2,6-difluoro-4-methoxyphenyl)-2-methyl-5-oxopyrazol-4-yl]-4-(difluoromethoxy)benzamide?
The canonical SMILES for N-[1-cyclopropyl-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(C3CC3)n2C)c(F)c1.
What is the InChIKey of N-[1-cyclopropyl-3-(2,6-difluoro-4-methoxyphenyl)-2-methyl-5-oxopyrazol-4-yl]-4-(difluoromethoxy)benzamide?
The InChIKey is UOWNULWWYXRJCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19F4N3O4/c1-28-19(17-15(23)9-14(32-2)10-16(17)24)18(21(31)29(28)12-5-6-12)27-20(30)11-3-7-13(8-4-11)33-22(25)26/h3-4,7-10,12,22H,5-6H2,1-2H3,(H,27,30).
What are the key properties of N-[1-cyclopropyl-3-(2,6-difluoro-4-methoxyphenyl)-2-methyl-5-oxopyrazol-4-yl]-4-(difluoromethoxy)benzamide?
N-[1-cyclopropyl-3-(2,6-difluoro-4-methoxyphenyl)-2-methyl-5-oxopyrazol-4-yl]-4-(difluoromethoxy)benzamide has a molecular weight of 465.40 g/mol, XLogP of 4.33, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-cyclopropyl-3-(2,6-difluoro-4-methoxyphenyl)-2-methyl-5-oxopyrazol-4-yl]-4-(difluoromethoxy)benzamide is sourced from PubChem (CID 162437143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).