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

C22H26F3N5O3 — CID 135384494

IUPAC1-[(2R)-2-methyl-4-[[2-pyrrolidin-1-yl-4-(trifluoromethyl)phenyl]methyl]piperazine-1-carbonyl]pyrazole-3-carboxylic acid
SMILESC[C@@H]1CN(Cc2ccc(C(F)(F)F)cc2N2CCCC2)CCN1C(=O)n1ccc(C(=O)O)n1
InChIInChI=1S/C22H26F3N5O3/c1-15-13-27(10-11-29(15)21(33)30-9-6-18(26-30)20(31)32)14-16-4-5-17(22(23,24)25)12-19(16)28-7-2-3-8-28/h4-6,9,12,15H,2-3,7-8,10-11,13-14H2,1H3,(H,31,32)/t15-/m1/s1
InChIKeyLOZHXFCOGJLKLL-OAHLLOKOSA-N
MW465.48 g/mol
LogP3.37
Rot. Bonds4

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

1-[(2R)-2-methyl-4-[[2-pyrrolidin-1-yl-4-(trifluoromethyl)phenyl]methyl]piperazine-1-carbonyl]pyrazole-3-carboxylic acid (PubChem CID 135384494) has the molecular formula C22H26F3N5O3 and a molecular weight of 465.48 g/mol. Its IUPAC name is 1-[(2R)-2-methyl-4-[[2-pyrrolidin-1-yl-4-(trifluoromethyl)phenyl]methyl]piperazine-1-carbonyl]pyrazole-3-carboxylic acid.

Molecular Properties

Compound Name1-[(2R)-2-methyl-4-[[2-pyrrolidin-1-yl-4-(trifluoromethyl)phenyl]methyl]piperazine-1-carbonyl]pyrazole-3-carboxylic acid
PubChem CID135384494
Molecular FormulaC22H26F3N5O3
Molecular Weight465.48 g/mol
Exact Mass465.20
IUPAC Name1-[(2R)-2-methyl-4-[[2-pyrrolidin-1-yl-4-(trifluoromethyl)phenyl]methyl]piperazine-1-carbonyl]pyrazole-3-carboxylic acid
SMILESC[C@@H]1CN(Cc2ccc(C(F)(F)F)cc2N2CCCC2)CCN1C(=O)n1ccc(C(=O)O)n1
InChIInChI=1S/C22H26F3N5O3/c1-15-13-27(10-11-29(15)21(33)30-9-6-18(26-30)20(31)32)14-16-4-5-17(22(23,24)25)12-19(16)28-7-2-3-8-28/h4-6,9,12,15H,2-3,7-8,10-11,13-14H2,1H3,(H,31,32)/t15-/m1/s1
InChIKeyLOZHXFCOGJLKLL-OAHLLOKOSA-N
XLogP3.37
TPSA81.91 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.48
LogP ≤ 53.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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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-carboxylic acid?
The IUPAC name of 1-[(2R)-2-methyl-4-[[2-pyrrolidin-1-yl-4-(trifluoromethyl)phenyl]methyl]piperazine-1-carbonyl]pyrazole-3-carboxylic acid (CID 135384494) is 1-[(2R)-2-methyl-4-[[2-pyrrolidin-1-yl-4-(trifluoromethyl)phenyl]methyl]piperazine-1-carbonyl]pyrazole-3-carboxylic acid.
What is the SMILES notation for 1-[(2R)-2-methyl-4-[[2-pyrrolidin-1-yl-4-(trifluoromethyl)phenyl]methyl]piperazine-1-carbonyl]pyrazole-3-carboxylic acid?
The canonical SMILES for 1-[(2R)-2-methyl-4-[[2-pyrrolidin-1-yl-4-(trifluoromethyl)phenyl]methyl]piperazine-1-carbonyl]pyrazole-3-carboxylic acid is C[C@@H]1CN(Cc2ccc(C(F)(F)F)cc2N2CCCC2)CCN1C(=O)n1ccc(C(=O)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-carboxylic acid?
The InChIKey is LOZHXFCOGJLKLL-OAHLLOKOSA-N. The full InChI is InChI=1S/C22H26F3N5O3/c1-15-13-27(10-11-29(15)21(33)30-9-6-18(26-30)20(31)32)14-16-4-5-17(22(23,24)25)12-19(16)28-7-2-3-8-28/h4-6,9,12,15H,2-3,7-8,10-11,13-14H2,1H3,(H,31,32)/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-carboxylic acid?
1-[(2R)-2-methyl-4-[[2-pyrrolidin-1-yl-4-(trifluoromethyl)phenyl]methyl]piperazine-1-carbonyl]pyrazole-3-carboxylic acid has a molecular weight of 465.48 g/mol, XLogP of 3.37, 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-carboxylic acid is sourced from PubChem (CID 135384494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).