1-[(2R)-2-methyl-4-[[4-phenyl-2-(trifluoromethyl)phenyl]methyl]piperazine-1-carbonyl]pyrazole-3-carboxylic acid

C24H23F3N4O3 — CID 135384005

IUPAC1-[(2R)-2-methyl-4-[[4-phenyl-2-(trifluoromethyl)phenyl]methyl]piperazine-1-carbonyl]pyrazole-3-carboxylic acid
SMILESC[C@@H]1CN(Cc2ccc(-c3ccccc3)cc2C(F)(F)F)CCN1C(=O)n1ccc(C(=O)O)n1
InChIInChI=1S/C24H23F3N4O3/c1-16-14-29(11-12-30(16)23(34)31-10-9-21(28-31)22(32)33)15-19-8-7-18(13-20(19)24(25,26)27)17-5-3-2-4-6-17/h2-10,13,16H,11-12,14-15H2,1H3,(H,32,33)/t16-/m1/s1
InChIKeyGMDOUOXPSRBODQ-MRXNPFEDSA-N
MW472.47 g/mol
LogP4.44
Rot. Bonds4

About 1-[(2R)-2-methyl-4-[[4-phenyl-2-(trifluoromethyl)phenyl]methyl]piperazine-1-carbonyl]pyrazole-3-carboxylic acid

1-[(2R)-2-methyl-4-[[4-phenyl-2-(trifluoromethyl)phenyl]methyl]piperazine-1-carbonyl]pyrazole-3-carboxylic acid (PubChem CID 135384005) has the molecular formula C24H23F3N4O3 and a molecular weight of 472.47 g/mol. Its IUPAC name is 1-[(2R)-2-methyl-4-[[4-phenyl-2-(trifluoromethyl)phenyl]methyl]piperazine-1-carbonyl]pyrazole-3-carboxylic acid.

Molecular Properties

Compound Name1-[(2R)-2-methyl-4-[[4-phenyl-2-(trifluoromethyl)phenyl]methyl]piperazine-1-carbonyl]pyrazole-3-carboxylic acid
PubChem CID135384005
Molecular FormulaC24H23F3N4O3
Molecular Weight472.47 g/mol
Exact Mass472.17
IUPAC Name1-[(2R)-2-methyl-4-[[4-phenyl-2-(trifluoromethyl)phenyl]methyl]piperazine-1-carbonyl]pyrazole-3-carboxylic acid
SMILESC[C@@H]1CN(Cc2ccc(-c3ccccc3)cc2C(F)(F)F)CCN1C(=O)n1ccc(C(=O)O)n1
InChIInChI=1S/C24H23F3N4O3/c1-16-14-29(11-12-30(16)23(34)31-10-9-21(28-31)22(32)33)15-19-8-7-18(13-20(19)24(25,26)27)17-5-3-2-4-6-17/h2-10,13,16H,11-12,14-15H2,1H3,(H,32,33)/t16-/m1/s1
InChIKeyGMDOUOXPSRBODQ-MRXNPFEDSA-N
XLogP4.44
TPSA78.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.47
LogP ≤ 54.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-((1S,3R)-1-biphenyl-4-ylmethyl-3-carboxy-butylcarbamoyl)-1H-pyrazole-3-carboxylic acid
CID 59608186
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-((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
1-(1-(3-methyl-5-(trifluoromethyl)-benzyl)-1,8-diazaspiro[4.5]-decane-8-carbonyl)-1H-pyrazole-3-carboxylic acid
CID 135384098
1-[4-[[2-Morpholin-4-yl-4-(trifluoromethyl)phenyl]methyl]piperazine-1-carbonyl]pyrazole-3-carboxylic acid
CID 135384105
1-(4-(2-(piperidin-1-yl)-4-(trifluoromethyl)-benzyl)-piperazine-1-carbonyl)-1H-pyrazole-3-carboxylic acid
CID 135384114
1-(4-((5-chloro-2-(trifluoromethyl)-benzyl)-(methyl)amino)-piperidine-1-carbonyl)-1H-pyrazole-3-carboxylic acid
CID 135384125
1-(4-methyl-4-(methyl(2-(piperidin-1-yl)-4-(trifluoromethyl)-benzyl)amino)-piperidine-1-carbonyl)-1H-pyrazole-3-carboxylic acid
CID 135384276

Frequently Asked Questions

What is the IUPAC name of 1-[(2R)-2-methyl-4-[[4-phenyl-2-(trifluoromethyl)phenyl]methyl]piperazine-1-carbonyl]pyrazole-3-carboxylic acid?
The IUPAC name of 1-[(2R)-2-methyl-4-[[4-phenyl-2-(trifluoromethyl)phenyl]methyl]piperazine-1-carbonyl]pyrazole-3-carboxylic acid (CID 135384005) is 1-[(2R)-2-methyl-4-[[4-phenyl-2-(trifluoromethyl)phenyl]methyl]piperazine-1-carbonyl]pyrazole-3-carboxylic acid.
What is the SMILES notation for 1-[(2R)-2-methyl-4-[[4-phenyl-2-(trifluoromethyl)phenyl]methyl]piperazine-1-carbonyl]pyrazole-3-carboxylic acid?
The canonical SMILES for 1-[(2R)-2-methyl-4-[[4-phenyl-2-(trifluoromethyl)phenyl]methyl]piperazine-1-carbonyl]pyrazole-3-carboxylic acid is C[C@@H]1CN(Cc2ccc(-c3ccccc3)cc2C(F)(F)F)CCN1C(=O)n1ccc(C(=O)O)n1.
What is the InChIKey of 1-[(2R)-2-methyl-4-[[4-phenyl-2-(trifluoromethyl)phenyl]methyl]piperazine-1-carbonyl]pyrazole-3-carboxylic acid?
The InChIKey is GMDOUOXPSRBODQ-MRXNPFEDSA-N. The full InChI is InChI=1S/C24H23F3N4O3/c1-16-14-29(11-12-30(16)23(34)31-10-9-21(28-31)22(32)33)15-19-8-7-18(13-20(19)24(25,26)27)17-5-3-2-4-6-17/h2-10,13,16H,11-12,14-15H2,1H3,(H,32,33)/t16-/m1/s1.
What are the key properties of 1-[(2R)-2-methyl-4-[[4-phenyl-2-(trifluoromethyl)phenyl]methyl]piperazine-1-carbonyl]pyrazole-3-carboxylic acid?
1-[(2R)-2-methyl-4-[[4-phenyl-2-(trifluoromethyl)phenyl]methyl]piperazine-1-carbonyl]pyrazole-3-carboxylic acid has a molecular weight of 472.47 g/mol, XLogP of 4.44, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R)-2-methyl-4-[[4-phenyl-2-(trifluoromethyl)phenyl]methyl]piperazine-1-carbonyl]pyrazole-3-carboxylic acid is sourced from PubChem (CID 135384005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).