1-[(2R)-2-methyl-4-[[2-pyrrolidin-1-yl-4-(trifluoromethyl)phenyl]methyl]piperazine-1-carbonyl]pyrazole-3-carboxamide

C22H27F3N6O2 — CID 135384044

IUPAC1-[(2R)-2-methyl-4-[[2-pyrrolidin-1-yl-4-(trifluoromethyl)phenyl]methyl]piperazine-1-carbonyl]pyrazole-3-carboxamide
SMILESC[C@@H]1CN(Cc2ccc(C(F)(F)F)cc2N2CCCC2)CCN1C(=O)n1ccc(C(N)=O)n1
InChIInChI=1S/C22H27F3N6O2/c1-15-13-28(10-11-30(15)21(33)31-9-6-18(27-31)20(26)32)14-16-4-5-17(22(23,24)25)12-19(16)29-7-2-3-8-29/h4-6,9,12,15H,2-3,7-8,10-11,13-14H2,1H3,(H2,26,32)/t15-/m1/s1
InChIKeyRDPHHKJPVWYTQC-OAHLLOKOSA-N
MW464.49 g/mol
LogP2.78
Rot. Bonds4

About 1-[(2R)-2-methyl-4-[[2-pyrrolidin-1-yl-4-(trifluoromethyl)phenyl]methyl]piperazine-1-carbonyl]pyrazole-3-carboxamide

1-[(2R)-2-methyl-4-[[2-pyrrolidin-1-yl-4-(trifluoromethyl)phenyl]methyl]piperazine-1-carbonyl]pyrazole-3-carboxamide (PubChem CID 135384044) has the molecular formula C22H27F3N6O2 and a molecular weight of 464.49 g/mol. Its IUPAC name is 1-[(2R)-2-methyl-4-[[2-pyrrolidin-1-yl-4-(trifluoromethyl)phenyl]methyl]piperazine-1-carbonyl]pyrazole-3-carboxamide.

Molecular Properties

Compound Name1-[(2R)-2-methyl-4-[[2-pyrrolidin-1-yl-4-(trifluoromethyl)phenyl]methyl]piperazine-1-carbonyl]pyrazole-3-carboxamide
PubChem CID135384044
Molecular FormulaC22H27F3N6O2
Molecular Weight464.49 g/mol
Exact Mass464.21
IUPAC Name1-[(2R)-2-methyl-4-[[2-pyrrolidin-1-yl-4-(trifluoromethyl)phenyl]methyl]piperazine-1-carbonyl]pyrazole-3-carboxamide
SMILESC[C@@H]1CN(Cc2ccc(C(F)(F)F)cc2N2CCCC2)CCN1C(=O)n1ccc(C(N)=O)n1
InChIInChI=1S/C22H27F3N6O2/c1-15-13-28(10-11-30(15)21(33)31-9-6-18(27-31)20(26)32)14-16-4-5-17(22(23,24)25)12-19(16)29-7-2-3-8-29/h4-6,9,12,15H,2-3,7-8,10-11,13-14H2,1H3,(H2,26,32)/t15-/m1/s1
InChIKeyRDPHHKJPVWYTQC-OAHLLOKOSA-N
XLogP2.78
TPSA87.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.49
LogP ≤ 52.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

1-[[4-(propanoylamino)pyrazol-1-yl]methyl]-N-[4-(trifluoromethyl)phenyl]pyrazole-3-carboxamide
CID 163196418
(2-Methylpyrazol-3-yl)-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone
CID 6464895
N-[1-(2-fluorobenzyl)-3-piperidinyl]-N,1-dimethyl-1H-pyrazole-5-carboxamide
CID 24820103
US10323038, Example 191
CID 135375584
US10323038, Example 217
CID 135375886
US11655217, Example 410
CID 135383761
1-((R)-4-(2-((S)-3-fluoropyrrolidin-1-yl)-4-(trifluoromethyl)-benzyl)-2-methylpiperazine-1-carbonyl)-1H-pyrazole-3-carboxylic acid
CID 135383767
1-[4-[(2-Hydroxy-2-methylpropyl)-[[3-(trifluoromethyl)phenyl]methyl]amino]piperidine-1-carbonyl]pyrazole-3-carboxamide
CID 135383772
1-(4-(2-((2R,5R)-2,5-dimethylpyrrolidin-1-yl)-4-(trifluoromethyl)-benzyl)piperazine-1-carbonyl)-1H-pyrazole-3-carboxylic acid
CID 135383830
1-(4-(2-(pyrrolidin-1-yl)-4-(trifluoromethyl)-benzyl)-piperazine-1-carbonyl)-1H-pyrazole-3-carboxylic acid
CID 135384031
N-(1-(3-carbamoyl-1H-pyrazole-1-carbonyl)piperidin-4-yl)-N-(3-(trifluoromethyl)-benzyl)glycine
CID 135384050
1-(4-((2-((2R,5R)-2,5-dimethylpyrrolidin-1-yl)-4-(trifluoromethyl)-benzyl)-(methyl)amino)-4-methylpiperidine-1-carbonyl)-1H-pyrazole-3-carboxylic acid
CID 135384094

Frequently Asked Questions

What is the IUPAC name of 1-[(2R)-2-methyl-4-[[2-pyrrolidin-1-yl-4-(trifluoromethyl)phenyl]methyl]piperazine-1-carbonyl]pyrazole-3-carboxamide?
The IUPAC name of 1-[(2R)-2-methyl-4-[[2-pyrrolidin-1-yl-4-(trifluoromethyl)phenyl]methyl]piperazine-1-carbonyl]pyrazole-3-carboxamide (CID 135384044) is 1-[(2R)-2-methyl-4-[[2-pyrrolidin-1-yl-4-(trifluoromethyl)phenyl]methyl]piperazine-1-carbonyl]pyrazole-3-carboxamide.
What is the SMILES notation for 1-[(2R)-2-methyl-4-[[2-pyrrolidin-1-yl-4-(trifluoromethyl)phenyl]methyl]piperazine-1-carbonyl]pyrazole-3-carboxamide?
The canonical SMILES for 1-[(2R)-2-methyl-4-[[2-pyrrolidin-1-yl-4-(trifluoromethyl)phenyl]methyl]piperazine-1-carbonyl]pyrazole-3-carboxamide is C[C@@H]1CN(Cc2ccc(C(F)(F)F)cc2N2CCCC2)CCN1C(=O)n1ccc(C(N)=O)n1.
What is the InChIKey of 1-[(2R)-2-methyl-4-[[2-pyrrolidin-1-yl-4-(trifluoromethyl)phenyl]methyl]piperazine-1-carbonyl]pyrazole-3-carboxamide?
The InChIKey is RDPHHKJPVWYTQC-OAHLLOKOSA-N. The full InChI is InChI=1S/C22H27F3N6O2/c1-15-13-28(10-11-30(15)21(33)31-9-6-18(27-31)20(26)32)14-16-4-5-17(22(23,24)25)12-19(16)29-7-2-3-8-29/h4-6,9,12,15H,2-3,7-8,10-11,13-14H2,1H3,(H2,26,32)/t15-/m1/s1.
What are the key properties of 1-[(2R)-2-methyl-4-[[2-pyrrolidin-1-yl-4-(trifluoromethyl)phenyl]methyl]piperazine-1-carbonyl]pyrazole-3-carboxamide?
1-[(2R)-2-methyl-4-[[2-pyrrolidin-1-yl-4-(trifluoromethyl)phenyl]methyl]piperazine-1-carbonyl]pyrazole-3-carboxamide has a molecular weight of 464.49 g/mol, XLogP of 2.78, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R)-2-methyl-4-[[2-pyrrolidin-1-yl-4-(trifluoromethyl)phenyl]methyl]piperazine-1-carbonyl]pyrazole-3-carboxamide is sourced from PubChem (CID 135384044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).