(2S)-N-[(4-chloro-1-methylpyrazol-3-yl)methyl]-1-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide

C12H16ClF3N4O — CID 164632461

IUPAC(2S)-N-[(4-chloro-1-methylpyrazol-3-yl)methyl]-1-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide
SMILESCn1cc(Cl)c(CNC(=O)[C@@H]2CCCN2CC(F)(F)F)n1
InChIInChI=1S/C12H16ClF3N4O/c1-19-6-8(13)9(18-19)5-17-11(21)10-3-2-4-20(10)7-12(14,15)16/h6,10H,2-5,7H2,1H3,(H,17,21)/t10-/m0/s1
InChIKeyHIZKTDIOEZOCHN-JTQLQIEISA-N
MW324.73 g/mol
LogP1.72
Rot. Bonds4

About (2S)-N-[(4-chloro-1-methylpyrazol-3-yl)methyl]-1-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide

(2S)-N-[(4-chloro-1-methylpyrazol-3-yl)methyl]-1-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide (PubChem CID 164632461) has the molecular formula C12H16ClF3N4O and a molecular weight of 324.73 g/mol. Its IUPAC name is (2S)-N-[(4-chloro-1-methylpyrazol-3-yl)methyl]-1-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-N-[(4-chloro-1-methylpyrazol-3-yl)methyl]-1-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide
PubChem CID164632461
Molecular FormulaC12H16ClF3N4O
Molecular Weight324.73 g/mol
Exact Mass324.10
IUPAC Name(2S)-N-[(4-chloro-1-methylpyrazol-3-yl)methyl]-1-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide
SMILESCn1cc(Cl)c(CNC(=O)[C@@H]2CCCN2CC(F)(F)F)n1
InChIInChI=1S/C12H16ClF3N4O/c1-19-6-8(13)9(18-19)5-17-11(21)10-3-2-4-20(10)7-12(14,15)16/h6,10H,2-5,7H2,1H3,(H,17,21)/t10-/m0/s1
InChIKeyHIZKTDIOEZOCHN-JTQLQIEISA-N
XLogP1.72
TPSA50.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.73
LogP ≤ 51.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(4-chloro-1-methylpyrazol-3-yl)methyl]-1-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide?
The IUPAC name of (2S)-N-[(4-chloro-1-methylpyrazol-3-yl)methyl]-1-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide (CID 164632461) is (2S)-N-[(4-chloro-1-methylpyrazol-3-yl)methyl]-1-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-N-[(4-chloro-1-methylpyrazol-3-yl)methyl]-1-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-N-[(4-chloro-1-methylpyrazol-3-yl)methyl]-1-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide is Cn1cc(Cl)c(CNC(=O)[C@@H]2CCCN2CC(F)(F)F)n1.
What is the InChIKey of (2S)-N-[(4-chloro-1-methylpyrazol-3-yl)methyl]-1-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide?
The InChIKey is HIZKTDIOEZOCHN-JTQLQIEISA-N. The full InChI is InChI=1S/C12H16ClF3N4O/c1-19-6-8(13)9(18-19)5-17-11(21)10-3-2-4-20(10)7-12(14,15)16/h6,10H,2-5,7H2,1H3,(H,17,21)/t10-/m0/s1.
What are the key properties of (2S)-N-[(4-chloro-1-methylpyrazol-3-yl)methyl]-1-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide?
(2S)-N-[(4-chloro-1-methylpyrazol-3-yl)methyl]-1-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide has a molecular weight of 324.73 g/mol, XLogP of 1.72, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(4-chloro-1-methylpyrazol-3-yl)methyl]-1-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide is sourced from PubChem (CID 164632461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).