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

C21H24F3N5O3 — CID 135384031

IUPAC1-[4-[[2-pyrrolidin-1-yl-4-(trifluoromethyl)phenyl]methyl]piperazine-1-carbonyl]pyrazole-3-carboxylic acid
SMILESO=C(O)c1ccn(C(=O)N2CCN(Cc3ccc(C(F)(F)F)cc3N3CCCC3)CC2)n1
InChIInChI=1S/C21H24F3N5O3/c22-21(23,24)16-4-3-15(18(13-16)27-6-1-2-7-27)14-26-9-11-28(12-10-26)20(32)29-8-5-17(25-29)19(30)31/h3-5,8,13H,1-2,6-7,9-12,14H2,(H,30,31)
InChIKeyIFUYXILCLSJXCP-UHFFFAOYSA-N
MW451.45 g/mol
LogP2.99
Rot. Bonds4

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

1-[4-[[2-pyrrolidin-1-yl-4-(trifluoromethyl)phenyl]methyl]piperazine-1-carbonyl]pyrazole-3-carboxylic acid (PubChem CID 135384031) has the molecular formula C21H24F3N5O3 and a molecular weight of 451.45 g/mol. Its IUPAC name is 1-[4-[[2-pyrrolidin-1-yl-4-(trifluoromethyl)phenyl]methyl]piperazine-1-carbonyl]pyrazole-3-carboxylic acid.

Molecular Properties

Compound Name1-[4-[[2-pyrrolidin-1-yl-4-(trifluoromethyl)phenyl]methyl]piperazine-1-carbonyl]pyrazole-3-carboxylic acid
PubChem CID135384031
Molecular FormulaC21H24F3N5O3
Molecular Weight451.45 g/mol
Exact Mass451.18
IUPAC Name1-[4-[[2-pyrrolidin-1-yl-4-(trifluoromethyl)phenyl]methyl]piperazine-1-carbonyl]pyrazole-3-carboxylic acid
SMILESO=C(O)c1ccn(C(=O)N2CCN(Cc3ccc(C(F)(F)F)cc3N3CCCC3)CC2)n1
InChIInChI=1S/C21H24F3N5O3/c22-21(23,24)16-4-3-15(18(13-16)27-6-1-2-7-27)14-26-9-11-28(12-10-26)20(32)29-8-5-17(25-29)19(30)31/h3-5,8,13H,1-2,6-7,9-12,14H2,(H,30,31)
InChIKeyIFUYXILCLSJXCP-UHFFFAOYSA-N
XLogP2.99
TPSA81.91 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.45
LogP ≤ 52.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

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Related Compounds

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-(1-(2-(8-oxa-3-azabicyclo[3.2.1]-octan-3-yl)-4-(trifluoromethyl)-benzyl)-1,8-diazaspiro[4.5]-decane-8-carbonyl)-1H-pyrazole-3-carboxylic acid
CID 135383774
1-(4-(2-((2R,5R)-2,5-dimethylpyrrolidin-1-yl)-4-(trifluoromethyl)-benzyl)piperazine-1-carbonyl)-1H-pyrazole-3-carboxylic acid
CID 135383830
(R)-1-(2-methyl-4-((3-(trifluoromethyl)-[1,1''-biphenyl]-4-yl)methyl)-piperazine-1-carbonyl)-1H-pyrazole-3-carboxylic acid
CID 135384005
4-chloro-1-(2-(4-(pyrrolidin-1-yl)-2-(trifluoromethyl)-benzyl)-2,8-diazaspiro[4.5]-decane-8-carbonyl)-1H-pyrazole-3-carboxylic acid
CID 135384018
(R)-1-(2-methyl-4-(2-(pyrrolidin-1-yl)-4-(trifluoromethyl)-benzyl)piperazine-1-carbonyl)-1H-pyrazole-3-carboxamide
CID 135384044
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-((3-(pyrrolidin-1-yl)-5-(trifluoromethyl)-benzyl)-oxy)piperidine-1-carbonyl)-1H-pyrazole-3-carboxylic acid
CID 135384270

Frequently Asked Questions

What is the IUPAC name of 1-[4-[[2-pyrrolidin-1-yl-4-(trifluoromethyl)phenyl]methyl]piperazine-1-carbonyl]pyrazole-3-carboxylic acid?
The IUPAC name of 1-[4-[[2-pyrrolidin-1-yl-4-(trifluoromethyl)phenyl]methyl]piperazine-1-carbonyl]pyrazole-3-carboxylic acid (CID 135384031) is 1-[4-[[2-pyrrolidin-1-yl-4-(trifluoromethyl)phenyl]methyl]piperazine-1-carbonyl]pyrazole-3-carboxylic acid.
What is the SMILES notation for 1-[4-[[2-pyrrolidin-1-yl-4-(trifluoromethyl)phenyl]methyl]piperazine-1-carbonyl]pyrazole-3-carboxylic acid?
The canonical SMILES for 1-[4-[[2-pyrrolidin-1-yl-4-(trifluoromethyl)phenyl]methyl]piperazine-1-carbonyl]pyrazole-3-carboxylic acid is O=C(O)c1ccn(C(=O)N2CCN(Cc3ccc(C(F)(F)F)cc3N3CCCC3)CC2)n1.
What is the InChIKey of 1-[4-[[2-pyrrolidin-1-yl-4-(trifluoromethyl)phenyl]methyl]piperazine-1-carbonyl]pyrazole-3-carboxylic acid?
The InChIKey is IFUYXILCLSJXCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24F3N5O3/c22-21(23,24)16-4-3-15(18(13-16)27-6-1-2-7-27)14-26-9-11-28(12-10-26)20(32)29-8-5-17(25-29)19(30)31/h3-5,8,13H,1-2,6-7,9-12,14H2,(H,30,31).
What are the key properties of 1-[4-[[2-pyrrolidin-1-yl-4-(trifluoromethyl)phenyl]methyl]piperazine-1-carbonyl]pyrazole-3-carboxylic acid?
1-[4-[[2-pyrrolidin-1-yl-4-(trifluoromethyl)phenyl]methyl]piperazine-1-carbonyl]pyrazole-3-carboxylic acid has a molecular weight of 451.45 g/mol, XLogP of 2.99, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[[2-pyrrolidin-1-yl-4-(trifluoromethyl)phenyl]methyl]piperazine-1-carbonyl]pyrazole-3-carboxylic acid is sourced from PubChem (CID 135384031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).