N-[3-(1,1-difluoroethyl)phenyl]-1-[4-(difluoromethoxy)phenyl]-3-methylpyrazole-4-carboxamide

C20H17F4N3O2 — CID 139443020

IUPACN-[3-(1,1-difluoroethyl)phenyl]-1-[4-(difluoromethoxy)phenyl]-3-methylpyrazole-4-carboxamide
SMILESCc1nn(-c2ccc(OC(F)F)cc2)cc1C(=O)Nc1cccc(C(C)(F)F)c1
InChIInChI=1S/C20H17F4N3O2/c1-12-17(18(28)25-14-5-3-4-13(10-14)20(2,23)24)11-27(26-12)15-6-8-16(9-7-15)29-19(21)22/h3-11,19H,1-2H3,(H,25,28)
InChIKeyIKSLDZUZLSHATG-UHFFFAOYSA-N
MW407.37 g/mol
LogP5.15
Rot. Bonds6

About N-[3-(1,1-difluoroethyl)phenyl]-1-[4-(difluoromethoxy)phenyl]-3-methylpyrazole-4-carboxamide

N-[3-(1,1-difluoroethyl)phenyl]-1-[4-(difluoromethoxy)phenyl]-3-methylpyrazole-4-carboxamide (PubChem CID 139443020) has the molecular formula C20H17F4N3O2 and a molecular weight of 407.37 g/mol. Its IUPAC name is N-[3-(1,1-difluoroethyl)phenyl]-1-[4-(difluoromethoxy)phenyl]-3-methylpyrazole-4-carboxamide.

Molecular Properties

Compound NameN-[3-(1,1-difluoroethyl)phenyl]-1-[4-(difluoromethoxy)phenyl]-3-methylpyrazole-4-carboxamide
PubChem CID139443020
Molecular FormulaC20H17F4N3O2
Molecular Weight407.37 g/mol
Exact Mass407.13
IUPAC NameN-[3-(1,1-difluoroethyl)phenyl]-1-[4-(difluoromethoxy)phenyl]-3-methylpyrazole-4-carboxamide
SMILESCc1nn(-c2ccc(OC(F)F)cc2)cc1C(=O)Nc1cccc(C(C)(F)F)c1
InChIInChI=1S/C20H17F4N3O2/c1-12-17(18(28)25-14-5-3-4-13(10-14)20(2,23)24)11-27(26-12)15-6-8-16(9-7-15)29-19(21)22/h3-11,19H,1-2H3,(H,25,28)
InChIKeyIKSLDZUZLSHATG-UHFFFAOYSA-N
XLogP5.15
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500407.37
LogP ≤ 55.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[3-(1,1-difluoroethyl)phenyl]-1-[1-[4-(difluoromethoxy)phenyl]-3-methylpyrazol-4-yl]ethanone
CID 158122218
N-[3-(1,1-difluoroethyl)phenyl]-1-[4-(difluoromethoxy)phenyl]-3-methyl-5-(methylamino)pyrazole-4-carboxamide
CID 155311325
4-chloro-N-[3-(1,1-difluoroethyl)phenyl]-1-[4-(difluoromethoxy)phenyl]-3-methyl-5-oxopyrazole-4-carboxamide
CID 155311340
N-[3-(1,1-difluoroethyl)phenyl]-1-[4-(difluoromethoxy)phenyl]-3,4-dimethyl-5-oxopyrazole-4-carboxamide
CID 155311046
N-[3-(1,1-difluoroethyl)phenyl]-1-[4-(difluoromethoxy)phenyl]-3-methyl-5-oxo-4-prop-2-enylpyrazole-4-carboxamide
CID 155311205
N-(3-tert-butylphenyl)-1,3-dimethylpyrazole-4-carboxamide
CID 158670361
N-[3-(1,1-difluoroethyl)phenyl]-1-[4-(difluoromethoxy)phenyl]-3-methyl-5-oxo-4-propylpyrazole-4-carboxamide
CID 155311592
1-(4-bromophenyl)-N-[3-(hydroxymethyl)phenyl]-3-methylpyrazole-4-carboxamide
CID 99636108
N-[3-(1,1-difluoroethyl)phenyl]-N'-[4-(difluoromethoxy)phenyl]-2-ethanimidoyl-2-methylpropanediamide
CID 155311346
1-[4-(difluoromethoxy)phenyl]-5-ethyl-N-[3-(trifluoromethyl)phenyl]triazole-4-carboxamide
CID 16654274
6-[4-(difluoromethoxy)phenyl]-N-[3-(1,1-difluoropropyl)phenyl]-3-methylpyrazine-2-carboxamide
CID 155287010
1-[4-(difluoromethoxy)phenyl]-N-(3-hydroxyphenyl)-5-methyltriazole-4-carboxamide
CID 91885855

Frequently Asked Questions

What is the IUPAC name of N-[3-(1,1-difluoroethyl)phenyl]-1-[4-(difluoromethoxy)phenyl]-3-methylpyrazole-4-carboxamide?
The IUPAC name of N-[3-(1,1-difluoroethyl)phenyl]-1-[4-(difluoromethoxy)phenyl]-3-methylpyrazole-4-carboxamide (CID 139443020) is N-[3-(1,1-difluoroethyl)phenyl]-1-[4-(difluoromethoxy)phenyl]-3-methylpyrazole-4-carboxamide.
What is the SMILES notation for N-[3-(1,1-difluoroethyl)phenyl]-1-[4-(difluoromethoxy)phenyl]-3-methylpyrazole-4-carboxamide?
The canonical SMILES for N-[3-(1,1-difluoroethyl)phenyl]-1-[4-(difluoromethoxy)phenyl]-3-methylpyrazole-4-carboxamide is Cc1nn(-c2ccc(OC(F)F)cc2)cc1C(=O)Nc1cccc(C(C)(F)F)c1.
What is the InChIKey of N-[3-(1,1-difluoroethyl)phenyl]-1-[4-(difluoromethoxy)phenyl]-3-methylpyrazole-4-carboxamide?
The InChIKey is IKSLDZUZLSHATG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17F4N3O2/c1-12-17(18(28)25-14-5-3-4-13(10-14)20(2,23)24)11-27(26-12)15-6-8-16(9-7-15)29-19(21)22/h3-11,19H,1-2H3,(H,25,28).
What are the key properties of N-[3-(1,1-difluoroethyl)phenyl]-1-[4-(difluoromethoxy)phenyl]-3-methylpyrazole-4-carboxamide?
N-[3-(1,1-difluoroethyl)phenyl]-1-[4-(difluoromethoxy)phenyl]-3-methylpyrazole-4-carboxamide has a molecular weight of 407.37 g/mol, XLogP of 5.15, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(1,1-difluoroethyl)phenyl]-1-[4-(difluoromethoxy)phenyl]-3-methylpyrazole-4-carboxamide is sourced from PubChem (CID 139443020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).