N-(2-carbamoyl-4-cyano-6-methylphenyl)-3-(2,2-difluoroethoxy)-1-(2,2-difluoroethyl)pyrazole-5-carboxamide

C17H15F4N5O3 — CID 171813265

IUPACN-(2-carbamoyl-4-cyano-6-methylphenyl)-3-(2,2-difluoroethoxy)-1-(2,2-difluoroethyl)pyrazole-5-carboxamide
SMILESCc1cc(C#N)cc(C(N)=O)c1NC(=O)c1cc(OCC(F)F)nn1CC(F)F
InChIInChI=1S/C17H15F4N5O3/c1-8-2-9(5-22)3-10(16(23)27)15(8)24-17(28)11-4-14(29-7-13(20)21)25-26(11)6-12(18)19/h2-4,12-13H,6-7H2,1H3,(H2,23,27)(H,24,28)
InChIKeyHHKJHCVPFYEURI-UHFFFAOYSA-N
MW413.33 g/mol
LogP2.32
Rot. Bonds8

About N-(2-carbamoyl-4-cyano-6-methylphenyl)-3-(2,2-difluoroethoxy)-1-(2,2-difluoroethyl)pyrazole-5-carboxamide

N-(2-carbamoyl-4-cyano-6-methylphenyl)-3-(2,2-difluoroethoxy)-1-(2,2-difluoroethyl)pyrazole-5-carboxamide (PubChem CID 171813265) has the molecular formula C17H15F4N5O3 and a molecular weight of 413.33 g/mol. Its IUPAC name is N-(2-carbamoyl-4-cyano-6-methylphenyl)-3-(2,2-difluoroethoxy)-1-(2,2-difluoroethyl)pyrazole-5-carboxamide.

Molecular Properties

Compound NameN-(2-carbamoyl-4-cyano-6-methylphenyl)-3-(2,2-difluoroethoxy)-1-(2,2-difluoroethyl)pyrazole-5-carboxamide
PubChem CID171813265
Molecular FormulaC17H15F4N5O3
Molecular Weight413.33 g/mol
Exact Mass413.11
IUPAC NameN-(2-carbamoyl-4-cyano-6-methylphenyl)-3-(2,2-difluoroethoxy)-1-(2,2-difluoroethyl)pyrazole-5-carboxamide
SMILESCc1cc(C#N)cc(C(N)=O)c1NC(=O)c1cc(OCC(F)F)nn1CC(F)F
InChIInChI=1S/C17H15F4N5O3/c1-8-2-9(5-22)3-10(16(23)27)15(8)24-17(28)11-4-14(29-7-13(20)21)25-26(11)6-12(18)19/h2-4,12-13H,6-7H2,1H3,(H2,23,27)(H,24,28)
InChIKeyHHKJHCVPFYEURI-UHFFFAOYSA-N
XLogP2.32
TPSA123.03 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.33
LogP ≤ 52.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-(4-bromo-2-carbamoyl-6-methylphenyl)-3-chloro-1-(2,2-difluoroethyl)pyrazole-5-carboxamide
CID 171813441
3-bromo-N-(2-carbamoyl-4-cyano-6-methylphenyl)-1-(3-fluoro-2-pyridinyl)pyrazole-5-carboxamide
CID 25156990
N-(2-carbamoyl-4-cyano-6-methylphenyl)-1-[3-(trifluoromethyl)-2-pyridinyl]-3-[[5-(trifluoromethyl)tetrazol-2-yl]methyl]pyrazole-5-carboxamide
CID 59530395
3-bromo-N-[4-chloro-2-methyl-6-(methylcarbamoyl)phenyl]-1-(2,2-difluoroethyl)pyrazole-5-carboxamide
CID 171813239
N-(2-carbamoyl-4-cyano-6-methylphenyl)-1-(3-chloro-2-pyridinyl)-3-[[5-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)tetrazol-2-yl]methyl]pyrazole-5-carboxamide
CID 59530367
[2-[3-chloro-5-[[4-cyano-2-methyl-6-(propan-2-ylcarbamoyl)phenyl]carbamoyl]pyrazol-1-yl]-3-pyridinyl]chloranium
CID 148669772
3-(2,2-difluoroethoxy)-1-methyl-N-(5-methyl-1H-pyrazol-3-yl)pyrazole-5-carboxamide
CID 169141444
1-(3-chloro-2-pyridinyl)-N-[4-cyano-2-methyl-6-(propan-2-ylcarbamoyl)phenyl]-3-(3,3-difluoroazetidin-1-yl)pyrazole-5-carboxamide
CID 139370994
1-(3-chloro-2-pyridinyl)-N-[4-cyano-2-[(1-cyclopropylcyclopropyl)carbamoyl]-6-methylphenyl]-3-(2,2,2-trifluoroethoxy)pyrazole-5-carboxamide
CID 11851760
[1-(3-chloro-2-pyridinyl)-5-[[4-cyano-2-methyl-6-(2,2,2-trifluoroethylcarbamoyl)phenyl]carbamoyl]pyrazol-3-yl] azetidine-1-carboperoxoate
CID 176624788
2-(2,2-difluoroethoxy)-6-methylpyridine-4-carbonitrile
CID 114766974
N-(2-acetyl-4-cyano-6-methylphenyl)-1-(3-amino-2-pyridinyl)-3-[[5-(trifluoromethyl)tetrazol-1-yl]methyl]pyrazole-5-carboxamide
CID 118104135

Frequently Asked Questions

What is the IUPAC name of N-(2-carbamoyl-4-cyano-6-methylphenyl)-3-(2,2-difluoroethoxy)-1-(2,2-difluoroethyl)pyrazole-5-carboxamide?
The IUPAC name of N-(2-carbamoyl-4-cyano-6-methylphenyl)-3-(2,2-difluoroethoxy)-1-(2,2-difluoroethyl)pyrazole-5-carboxamide (CID 171813265) is N-(2-carbamoyl-4-cyano-6-methylphenyl)-3-(2,2-difluoroethoxy)-1-(2,2-difluoroethyl)pyrazole-5-carboxamide.
What is the SMILES notation for N-(2-carbamoyl-4-cyano-6-methylphenyl)-3-(2,2-difluoroethoxy)-1-(2,2-difluoroethyl)pyrazole-5-carboxamide?
The canonical SMILES for N-(2-carbamoyl-4-cyano-6-methylphenyl)-3-(2,2-difluoroethoxy)-1-(2,2-difluoroethyl)pyrazole-5-carboxamide is Cc1cc(C#N)cc(C(N)=O)c1NC(=O)c1cc(OCC(F)F)nn1CC(F)F.
What is the InChIKey of N-(2-carbamoyl-4-cyano-6-methylphenyl)-3-(2,2-difluoroethoxy)-1-(2,2-difluoroethyl)pyrazole-5-carboxamide?
The InChIKey is HHKJHCVPFYEURI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15F4N5O3/c1-8-2-9(5-22)3-10(16(23)27)15(8)24-17(28)11-4-14(29-7-13(20)21)25-26(11)6-12(18)19/h2-4,12-13H,6-7H2,1H3,(H2,23,27)(H,24,28).
What are the key properties of N-(2-carbamoyl-4-cyano-6-methylphenyl)-3-(2,2-difluoroethoxy)-1-(2,2-difluoroethyl)pyrazole-5-carboxamide?
N-(2-carbamoyl-4-cyano-6-methylphenyl)-3-(2,2-difluoroethoxy)-1-(2,2-difluoroethyl)pyrazole-5-carboxamide has a molecular weight of 413.33 g/mol, XLogP of 2.32, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-carbamoyl-4-cyano-6-methylphenyl)-3-(2,2-difluoroethoxy)-1-(2,2-difluoroethyl)pyrazole-5-carboxamide is sourced from PubChem (CID 171813265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).