1-[[2-pyrazol-1-yl-5-(trifluoromethyl)phenyl]carbamoyl]piperidine-3-carboxylic acid

C17H17F3N4O3 — CID 122074970

IUPAC1-[[2-pyrazol-1-yl-5-(trifluoromethyl)phenyl]carbamoyl]piperidine-3-carboxylic acid
SMILESO=C(O)C1CCCN(C(=O)Nc2cc(C(F)(F)F)ccc2-n2cccn2)C1
InChIInChI=1S/C17H17F3N4O3/c18-17(19,20)12-4-5-14(24-8-2-6-21-24)13(9-12)22-16(27)23-7-1-3-11(10-23)15(25)26/h2,4-6,8-9,11H,1,3,7,10H2,(H,22,27)(H,25,26)
InChIKeyKXJPTABWRWVILS-UHFFFAOYSA-N
MW382.34 g/mol
LogP3.22
Rot. Bonds3

About 1-[[2-pyrazol-1-yl-5-(trifluoromethyl)phenyl]carbamoyl]piperidine-3-carboxylic acid

1-[[2-pyrazol-1-yl-5-(trifluoromethyl)phenyl]carbamoyl]piperidine-3-carboxylic acid (PubChem CID 122074970) has the molecular formula C17H17F3N4O3 and a molecular weight of 382.34 g/mol. Its IUPAC name is 1-[[2-pyrazol-1-yl-5-(trifluoromethyl)phenyl]carbamoyl]piperidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[[2-pyrazol-1-yl-5-(trifluoromethyl)phenyl]carbamoyl]piperidine-3-carboxylic acid
PubChem CID122074970
Molecular FormulaC17H17F3N4O3
Molecular Weight382.34 g/mol
Exact Mass382.13
IUPAC Name1-[[2-pyrazol-1-yl-5-(trifluoromethyl)phenyl]carbamoyl]piperidine-3-carboxylic acid
SMILESO=C(O)C1CCCN(C(=O)Nc2cc(C(F)(F)F)ccc2-n2cccn2)C1
InChIInChI=1S/C17H17F3N4O3/c18-17(19,20)12-4-5-14(24-8-2-6-21-24)13(9-12)22-16(27)23-7-1-3-11(10-23)15(25)26/h2,4-6,8-9,11H,1,3,7,10H2,(H,22,27)(H,25,26)
InChIKeyKXJPTABWRWVILS-UHFFFAOYSA-N
XLogP3.22
TPSA87.46 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.34
LogP ≤ 53.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-[2-pyrazol-1-yl-5-(trifluoromethyl)phenyl]benzamide
CID 26725448
4-morpholin-4-ylsulfonyl-N-[2-pyrazol-1-yl-5-(trifluoromethyl)phenyl]piperazine-1-carboxamide
CID 55699187
N-[2-pyrazol-1-yl-5-(trifluoromethyl)phenyl]cyclohex-3-ene-1-carboxamide
CID 46616677
ethyl 4-[[2-pyrazol-1-yl-5-(trifluoromethyl)phenyl]carbamoyl]piperidine-1-carboxylate
CID 26725643
2-cyclopentyloxy-N-[2-pyrazol-1-yl-5-(trifluoromethyl)phenyl]acetamide
CID 51117583
(3S)-N-(5-fluoro-2-pyrazol-1-ylphenyl)-3-hydroxypyrrolidine-1-carboxamide
CID 111474707
1-(3-methyl-4-pyrazol-1-ylbenzoyl)piperidine-3-carboxylic acid
CID 122106979
4-pyrazol-1-yl-N-[2-pyrazol-1-yl-5-(trifluoromethyl)phenyl]benzamide
CID 26725796
ethyl (3S)-1-[(2-pyrazol-1-ylphenyl)carbamoyl]piperidine-3-carboxylate
CID 122145844
4-(cyclopropanecarbonyl)-N-[2-pyrrolidin-1-yl-5-(trifluoromethyl)phenyl]piperazine-1-carboxamide
CID 47032802
(3R)-1-[(2,4,5-trifluorophenyl)carbamoyl]piperidine-3-carboxylic acid
CID 81121037
1-[(1S,2S)-2-imidazol-1-ylcyclopentyl]-3-[2-pyrazol-1-yl-5-(trifluoromethyl)phenyl]urea
CID 96525218

Frequently Asked Questions

What is the IUPAC name of 1-[[2-pyrazol-1-yl-5-(trifluoromethyl)phenyl]carbamoyl]piperidine-3-carboxylic acid?
The IUPAC name of 1-[[2-pyrazol-1-yl-5-(trifluoromethyl)phenyl]carbamoyl]piperidine-3-carboxylic acid (CID 122074970) is 1-[[2-pyrazol-1-yl-5-(trifluoromethyl)phenyl]carbamoyl]piperidine-3-carboxylic acid.
What is the SMILES notation for 1-[[2-pyrazol-1-yl-5-(trifluoromethyl)phenyl]carbamoyl]piperidine-3-carboxylic acid?
The canonical SMILES for 1-[[2-pyrazol-1-yl-5-(trifluoromethyl)phenyl]carbamoyl]piperidine-3-carboxylic acid is O=C(O)C1CCCN(C(=O)Nc2cc(C(F)(F)F)ccc2-n2cccn2)C1.
What is the InChIKey of 1-[[2-pyrazol-1-yl-5-(trifluoromethyl)phenyl]carbamoyl]piperidine-3-carboxylic acid?
The InChIKey is KXJPTABWRWVILS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17F3N4O3/c18-17(19,20)12-4-5-14(24-8-2-6-21-24)13(9-12)22-16(27)23-7-1-3-11(10-23)15(25)26/h2,4-6,8-9,11H,1,3,7,10H2,(H,22,27)(H,25,26).
What are the key properties of 1-[[2-pyrazol-1-yl-5-(trifluoromethyl)phenyl]carbamoyl]piperidine-3-carboxylic acid?
1-[[2-pyrazol-1-yl-5-(trifluoromethyl)phenyl]carbamoyl]piperidine-3-carboxylic acid has a molecular weight of 382.34 g/mol, XLogP of 3.22, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[2-pyrazol-1-yl-5-(trifluoromethyl)phenyl]carbamoyl]piperidine-3-carboxylic acid is sourced from PubChem (CID 122074970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).