N-[[4-chloro-2-methyl-5-(trifluoromethyl)pyrazol-3-yl]methyl]-2-[(3R,4S)-4-hydroxy-1-methylpyrrolidin-3-yl]acetamide

C13H18ClF3N4O2 — CID 154794441

IUPACN-[[4-chloro-2-methyl-5-(trifluoromethyl)pyrazol-3-yl]methyl]-2-[(3R,4S)-4-hydroxy-1-methylpyrrolidin-3-yl]acetamide
SMILESCN1C[C@@H](CC(=O)NCc2c(Cl)c(C(F)(F)F)nn2C)[C@H](O)C1
InChIInChI=1S/C13H18ClF3N4O2/c1-20-5-7(9(22)6-20)3-10(23)18-4-8-11(14)12(13(15,16)17)19-21(8)2/h7,9,22H,3-6H2,1-2H3,(H,18,23)/t7-,9-/m1/s1
InChIKeyNHFFJJYGMOKBIJ-VXNVDRBHSA-N
MW354.76 g/mol
LogP1.02
Rot. Bonds4

About N-[[4-chloro-2-methyl-5-(trifluoromethyl)pyrazol-3-yl]methyl]-2-[(3R,4S)-4-hydroxy-1-methylpyrrolidin-3-yl]acetamide

N-[[4-chloro-2-methyl-5-(trifluoromethyl)pyrazol-3-yl]methyl]-2-[(3R,4S)-4-hydroxy-1-methylpyrrolidin-3-yl]acetamide (PubChem CID 154794441) has the molecular formula C13H18ClF3N4O2 and a molecular weight of 354.76 g/mol. Its IUPAC name is N-[[4-chloro-2-methyl-5-(trifluoromethyl)pyrazol-3-yl]methyl]-2-[(3R,4S)-4-hydroxy-1-methylpyrrolidin-3-yl]acetamide.

Molecular Properties

Compound NameN-[[4-chloro-2-methyl-5-(trifluoromethyl)pyrazol-3-yl]methyl]-2-[(3R,4S)-4-hydroxy-1-methylpyrrolidin-3-yl]acetamide
PubChem CID154794441
Molecular FormulaC13H18ClF3N4O2
Molecular Weight354.76 g/mol
Exact Mass354.11
IUPAC NameN-[[4-chloro-2-methyl-5-(trifluoromethyl)pyrazol-3-yl]methyl]-2-[(3R,4S)-4-hydroxy-1-methylpyrrolidin-3-yl]acetamide
SMILESCN1C[C@@H](CC(=O)NCc2c(Cl)c(C(F)(F)F)nn2C)[C@H](O)C1
InChIInChI=1S/C13H18ClF3N4O2/c1-20-5-7(9(22)6-20)3-10(23)18-4-8-11(14)12(13(15,16)17)19-21(8)2/h7,9,22H,3-6H2,1-2H3,(H,18,23)/t7-,9-/m1/s1
InChIKeyNHFFJJYGMOKBIJ-VXNVDRBHSA-N
XLogP1.02
TPSA70.39 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.76
LogP ≤ 51.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[[4-chloro-2-methyl-5-(trifluoromethyl)pyrazol-3-yl]methyl]-2-[(3R,4S)-4-hydroxy-1-methylpyrrolidin-3-yl]acetamide?
The IUPAC name of N-[[4-chloro-2-methyl-5-(trifluoromethyl)pyrazol-3-yl]methyl]-2-[(3R,4S)-4-hydroxy-1-methylpyrrolidin-3-yl]acetamide (CID 154794441) is N-[[4-chloro-2-methyl-5-(trifluoromethyl)pyrazol-3-yl]methyl]-2-[(3R,4S)-4-hydroxy-1-methylpyrrolidin-3-yl]acetamide.
What is the SMILES notation for N-[[4-chloro-2-methyl-5-(trifluoromethyl)pyrazol-3-yl]methyl]-2-[(3R,4S)-4-hydroxy-1-methylpyrrolidin-3-yl]acetamide?
The canonical SMILES for N-[[4-chloro-2-methyl-5-(trifluoromethyl)pyrazol-3-yl]methyl]-2-[(3R,4S)-4-hydroxy-1-methylpyrrolidin-3-yl]acetamide is CN1C[C@@H](CC(=O)NCc2c(Cl)c(C(F)(F)F)nn2C)[C@H](O)C1.
What is the InChIKey of N-[[4-chloro-2-methyl-5-(trifluoromethyl)pyrazol-3-yl]methyl]-2-[(3R,4S)-4-hydroxy-1-methylpyrrolidin-3-yl]acetamide?
The InChIKey is NHFFJJYGMOKBIJ-VXNVDRBHSA-N. The full InChI is InChI=1S/C13H18ClF3N4O2/c1-20-5-7(9(22)6-20)3-10(23)18-4-8-11(14)12(13(15,16)17)19-21(8)2/h7,9,22H,3-6H2,1-2H3,(H,18,23)/t7-,9-/m1/s1.
What are the key properties of N-[[4-chloro-2-methyl-5-(trifluoromethyl)pyrazol-3-yl]methyl]-2-[(3R,4S)-4-hydroxy-1-methylpyrrolidin-3-yl]acetamide?
N-[[4-chloro-2-methyl-5-(trifluoromethyl)pyrazol-3-yl]methyl]-2-[(3R,4S)-4-hydroxy-1-methylpyrrolidin-3-yl]acetamide has a molecular weight of 354.76 g/mol, XLogP of 1.02, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-chloro-2-methyl-5-(trifluoromethyl)pyrazol-3-yl]methyl]-2-[(3R,4S)-4-hydroxy-1-methylpyrrolidin-3-yl]acetamide is sourced from PubChem (CID 154794441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).