1-[1-[4-cyano-3-(trifluoromethyl)anilino]-2-methyl-1-oxopropan-2-yl]-N-methylpyrazole-4-carboxamide

C17H16F3N5O2 — CID 146513816

IUPAC1-[1-[4-cyano-3-(trifluoromethyl)anilino]-2-methyl-1-oxopropan-2-yl]-N-methylpyrazole-4-carboxamide
SMILESCNC(=O)c1cnn(C(C)(C)C(=O)Nc2ccc(C#N)c(C(F)(F)F)c2)c1
InChIInChI=1S/C17H16F3N5O2/c1-16(2,25-9-11(8-23-25)14(26)22-3)15(27)24-12-5-4-10(7-21)13(6-12)17(18,19)20/h4-6,8-9H,1-3H3,(H,22,26)(H,24,27)
InChIKeyGCGMDACGDIASAS-UHFFFAOYSA-N
MW379.34 g/mol
LogP2.51
Rot. Bonds4

About 1-[1-[4-cyano-3-(trifluoromethyl)anilino]-2-methyl-1-oxopropan-2-yl]-N-methylpyrazole-4-carboxamide

1-[1-[4-cyano-3-(trifluoromethyl)anilino]-2-methyl-1-oxopropan-2-yl]-N-methylpyrazole-4-carboxamide (PubChem CID 146513816) has the molecular formula C17H16F3N5O2 and a molecular weight of 379.34 g/mol. Its IUPAC name is 1-[1-[4-cyano-3-(trifluoromethyl)anilino]-2-methyl-1-oxopropan-2-yl]-N-methylpyrazole-4-carboxamide.

Molecular Properties

Compound Name1-[1-[4-cyano-3-(trifluoromethyl)anilino]-2-methyl-1-oxopropan-2-yl]-N-methylpyrazole-4-carboxamide
PubChem CID146513816
Molecular FormulaC17H16F3N5O2
Molecular Weight379.34 g/mol
Exact Mass379.13
IUPAC Name1-[1-[4-cyano-3-(trifluoromethyl)anilino]-2-methyl-1-oxopropan-2-yl]-N-methylpyrazole-4-carboxamide
SMILESCNC(=O)c1cnn(C(C)(C)C(=O)Nc2ccc(C#N)c(C(F)(F)F)c2)c1
InChIInChI=1S/C17H16F3N5O2/c1-16(2,25-9-11(8-23-25)14(26)22-3)15(27)24-12-5-4-10(7-21)13(6-12)17(18,19)20/h4-6,8-9H,1-3H3,(H,22,26)(H,24,27)
InChIKeyGCGMDACGDIASAS-UHFFFAOYSA-N
XLogP2.51
TPSA99.81 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.34
LogP ≤ 52.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-[4-cyano-3-(trifluoromethyl)phenyl]-2-(3,4-difluoropyrazol-1-yl)-2-methylpropanamide
CID 146513802
2-(4-bromo-3-fluoropyrazol-1-yl)-N-[4-cyano-3-(trifluoromethyl)phenyl]-2-methylpropanamide
CID 146513801
3-(4-bromopyrazol-1-yl)-N-[4-cyano-3-(trifluoromethyl)phenyl]-2-hydroxy-2-methylpropanamide
CID 137405489
N-[1-[4-cyano-3-(trifluoromethyl)anilino]-2-methyl-1-oxopropan-2-yl]pyridine-4-carboxamide
CID 139824599
(2R)-N-[4-cyano-3-(trifluoromethyl)phenyl]-2-hydroxy-2-methylbutanamide
CID 130331138
N-[4-cyano-3-(trifluoromethyl)phenyl]-2-[4-[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperazin-1-yl]pyrazol-1-yl]-2-methylpropanamide
CID 166934354
(2S)-N-[4-cyano-3-(trifluoromethyl)phenyl]-2-hydroxy-2-methylbutanamide;4-methylbenzonitrile
CID 143505949
1-[4-cyano-3-(trifluoromethyl)phenyl]-3-methylthiourea
CID 116509070
N-[4-cyano-3-(trifluoromethyl)phenyl]-2-hydroxy-2-[(4-methylpyrazol-1-yl)methyl]but-3-ynamide
CID 166780003
N-[4-cyano-3-(trifluoromethyl)phenyl]-2-hydroxy-2-methyl-3-[4-(trifluoromethyl)indazol-1-yl]propanamide
CID 126506111
N-[4-cyano-3-(trifluoromethyl)phenyl]-2-[4-[4-[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]azetidin-3-yl]piperidin-1-yl]pyrazol-1-yl]-2-methylpropanamide
CID 166934404
N-[4-cyano-3-(trifluoromethyl)phenyl]-2-[4-[4-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]amino]ethylamino]piperidin-1-yl]pyrazol-1-yl]-2-methylpropanamide
CID 166934549

Frequently Asked Questions

What is the IUPAC name of 1-[1-[4-cyano-3-(trifluoromethyl)anilino]-2-methyl-1-oxopropan-2-yl]-N-methylpyrazole-4-carboxamide?
The IUPAC name of 1-[1-[4-cyano-3-(trifluoromethyl)anilino]-2-methyl-1-oxopropan-2-yl]-N-methylpyrazole-4-carboxamide (CID 146513816) is 1-[1-[4-cyano-3-(trifluoromethyl)anilino]-2-methyl-1-oxopropan-2-yl]-N-methylpyrazole-4-carboxamide.
What is the SMILES notation for 1-[1-[4-cyano-3-(trifluoromethyl)anilino]-2-methyl-1-oxopropan-2-yl]-N-methylpyrazole-4-carboxamide?
The canonical SMILES for 1-[1-[4-cyano-3-(trifluoromethyl)anilino]-2-methyl-1-oxopropan-2-yl]-N-methylpyrazole-4-carboxamide is CNC(=O)c1cnn(C(C)(C)C(=O)Nc2ccc(C#N)c(C(F)(F)F)c2)c1.
What is the InChIKey of 1-[1-[4-cyano-3-(trifluoromethyl)anilino]-2-methyl-1-oxopropan-2-yl]-N-methylpyrazole-4-carboxamide?
The InChIKey is GCGMDACGDIASAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16F3N5O2/c1-16(2,25-9-11(8-23-25)14(26)22-3)15(27)24-12-5-4-10(7-21)13(6-12)17(18,19)20/h4-6,8-9H,1-3H3,(H,22,26)(H,24,27).
What are the key properties of 1-[1-[4-cyano-3-(trifluoromethyl)anilino]-2-methyl-1-oxopropan-2-yl]-N-methylpyrazole-4-carboxamide?
1-[1-[4-cyano-3-(trifluoromethyl)anilino]-2-methyl-1-oxopropan-2-yl]-N-methylpyrazole-4-carboxamide has a molecular weight of 379.34 g/mol, XLogP of 2.51, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[4-cyano-3-(trifluoromethyl)anilino]-2-methyl-1-oxopropan-2-yl]-N-methylpyrazole-4-carboxamide is sourced from PubChem (CID 146513816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).