2-[[1-(1-methylpyrazol-4-yl)-2-oxopyrrolidin-3-yl]amino]-5-(trifluoromethyl)benzonitrile

C16H14F3N5O — CID 71915118

IUPAC2-[[1-(1-methylpyrazol-4-yl)-2-oxopyrrolidin-3-yl]amino]-5-(trifluoromethyl)benzonitrile
SMILESCn1cc(N2CCC(Nc3ccc(C(F)(F)F)cc3C#N)C2=O)cn1
InChIInChI=1S/C16H14F3N5O/c1-23-9-12(8-21-23)24-5-4-14(15(24)25)22-13-3-2-11(16(17,18)19)6-10(13)7-20/h2-3,6,8-9,14,22H,4-5H2,1H3
InChIKeyQWYPABJDJYJJIG-UHFFFAOYSA-N
MW349.32 g/mol
LogP2.53
Rot. Bonds3

About 2-[[1-(1-methylpyrazol-4-yl)-2-oxopyrrolidin-3-yl]amino]-5-(trifluoromethyl)benzonitrile

2-[[1-(1-methylpyrazol-4-yl)-2-oxopyrrolidin-3-yl]amino]-5-(trifluoromethyl)benzonitrile (PubChem CID 71915118) has the molecular formula C16H14F3N5O and a molecular weight of 349.32 g/mol. Its IUPAC name is 2-[[1-(1-methylpyrazol-4-yl)-2-oxopyrrolidin-3-yl]amino]-5-(trifluoromethyl)benzonitrile.

Molecular Properties

Compound Name2-[[1-(1-methylpyrazol-4-yl)-2-oxopyrrolidin-3-yl]amino]-5-(trifluoromethyl)benzonitrile
PubChem CID71915118
Molecular FormulaC16H14F3N5O
Molecular Weight349.32 g/mol
Exact Mass349.12
IUPAC Name2-[[1-(1-methylpyrazol-4-yl)-2-oxopyrrolidin-3-yl]amino]-5-(trifluoromethyl)benzonitrile
SMILESCn1cc(N2CCC(Nc3ccc(C(F)(F)F)cc3C#N)C2=O)cn1
InChIInChI=1S/C16H14F3N5O/c1-23-9-12(8-21-23)24-5-4-14(15(24)25)22-13-3-2-11(16(17,18)19)6-10(13)7-20/h2-3,6,8-9,14,22H,4-5H2,1H3
InChIKeyQWYPABJDJYJJIG-UHFFFAOYSA-N
XLogP2.53
TPSA73.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.32
LogP ≤ 52.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-[2-[[(1R)-2-[5-(1-methylpyrazol-4-yl)-2,3-dihydroindol-1-yl]-2-oxo-1-phenylethyl]amino]ethyl]benzonitrile
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2-(4-cyanopyrazol-1-yl)-N-[4-cyano-3-(trifluoromethyl)phenyl]-2-methylpropanamide
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N-[4-cyano-3-(trifluoromethyl)phenyl]-2-methyl-2-[4-(trifluoromethyl)pyrazol-1-yl]propanamide
CID 146513815
US10590075, Example 15
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US11274090, Example 152 Isomer 1
CID 139426153
N-(4-cyanophenyl)-4-[4-(1-methyl-1H-pyrazol-4-yl)-3,6-dihydropyridin-1(2H)-yl]butanamide
CID 50954484
2-[4-(2-Cyano-3-fluoroanilino)pyrazol-1-yl]acetamide
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2-[4-(2-cyano-3-fluoroanilino)pyrazol-1-yl]-N-methylacetamide
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CID 71976824
N-[[4-(dimethylamino)-3-methylphenyl]methyl]-3-(4-methylpyrazol-1-yl)propanamide
CID 72018965
1-[(3,5-Difluorophenyl)methyl]-3-[1-(1-methylpyrazol-4-yl)-2-oxopyrrolidin-3-yl]urea
CID 86769470
N-(2,4-dimethylphenyl)-N'-[1-[(E)-3-phenylprop-2-enyl]pyrazol-4-yl]butanediamide
CID 177374597

Frequently Asked Questions

What is the IUPAC name of 2-[[1-(1-methylpyrazol-4-yl)-2-oxopyrrolidin-3-yl]amino]-5-(trifluoromethyl)benzonitrile?
The IUPAC name of 2-[[1-(1-methylpyrazol-4-yl)-2-oxopyrrolidin-3-yl]amino]-5-(trifluoromethyl)benzonitrile (CID 71915118) is 2-[[1-(1-methylpyrazol-4-yl)-2-oxopyrrolidin-3-yl]amino]-5-(trifluoromethyl)benzonitrile.
What is the SMILES notation for 2-[[1-(1-methylpyrazol-4-yl)-2-oxopyrrolidin-3-yl]amino]-5-(trifluoromethyl)benzonitrile?
The canonical SMILES for 2-[[1-(1-methylpyrazol-4-yl)-2-oxopyrrolidin-3-yl]amino]-5-(trifluoromethyl)benzonitrile is Cn1cc(N2CCC(Nc3ccc(C(F)(F)F)cc3C#N)C2=O)cn1.
What is the InChIKey of 2-[[1-(1-methylpyrazol-4-yl)-2-oxopyrrolidin-3-yl]amino]-5-(trifluoromethyl)benzonitrile?
The InChIKey is QWYPABJDJYJJIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14F3N5O/c1-23-9-12(8-21-23)24-5-4-14(15(24)25)22-13-3-2-11(16(17,18)19)6-10(13)7-20/h2-3,6,8-9,14,22H,4-5H2,1H3.
What are the key properties of 2-[[1-(1-methylpyrazol-4-yl)-2-oxopyrrolidin-3-yl]amino]-5-(trifluoromethyl)benzonitrile?
2-[[1-(1-methylpyrazol-4-yl)-2-oxopyrrolidin-3-yl]amino]-5-(trifluoromethyl)benzonitrile has a molecular weight of 349.32 g/mol, XLogP of 2.53, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-(1-methylpyrazol-4-yl)-2-oxopyrrolidin-3-yl]amino]-5-(trifluoromethyl)benzonitrile is sourced from PubChem (CID 71915118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).