1-[[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methylcarbamoyl]piperidine-3-carboxylic acid

C13H17F3N4O3 — CID 122007451

IUPAC1-[[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methylcarbamoyl]piperidine-3-carboxylic acid
SMILESCn1cc(CNC(=O)N2CCCC(C(=O)O)C2)c(C(F)(F)F)n1
InChIInChI=1S/C13H17F3N4O3/c1-19-6-9(10(18-19)13(14,15)16)5-17-12(23)20-4-2-3-8(7-20)11(21)22/h6,8H,2-5,7H2,1H3,(H,17,23)(H,21,22)
InChIKeyGPZZONFNEVCSQQ-UHFFFAOYSA-N
MW334.30 g/mol
LogP1.45
Rot. Bonds3

About 1-[[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methylcarbamoyl]piperidine-3-carboxylic acid

1-[[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methylcarbamoyl]piperidine-3-carboxylic acid (PubChem CID 122007451) has the molecular formula C13H17F3N4O3 and a molecular weight of 334.30 g/mol. Its IUPAC name is 1-[[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methylcarbamoyl]piperidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methylcarbamoyl]piperidine-3-carboxylic acid
PubChem CID122007451
Molecular FormulaC13H17F3N4O3
Molecular Weight334.30 g/mol
Exact Mass334.13
IUPAC Name1-[[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methylcarbamoyl]piperidine-3-carboxylic acid
SMILESCn1cc(CNC(=O)N2CCCC(C(=O)O)C2)c(C(F)(F)F)n1
InChIInChI=1S/C13H17F3N4O3/c1-19-6-9(10(18-19)13(14,15)16)5-17-12(23)20-4-2-3-8(7-20)11(21)22/h6,8H,2-5,7H2,1H3,(H,17,23)(H,21,22)
InChIKeyGPZZONFNEVCSQQ-UHFFFAOYSA-N
XLogP1.45
TPSA87.46 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.30
LogP ≤ 51.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(3S)-1-[(1,3-dimethylpyrazol-4-yl)methylcarbamoyl]piperidine-3-carboxylic acid
CID 103955881
1-[(4-bromo-1-methylpyrazol-3-yl)methylcarbamoyl]piperidine-3-carboxylic acid
CID 122016380
1-[[4-(1,1-difluoroethyl)phenyl]methylcarbamoyl]piperidine-3-carboxylic acid
CID 122015342
(3S)-1-[(4-methyl-1,2,4-triazol-3-yl)methylcarbamoyl]piperidine-3-carboxylic acid
CID 81125435
(3R)-1-[(1,3,5-trimethylpyrazol-4-yl)methylcarbamoyl]piperidine-3-carboxylic acid
CID 81120963
1-[(2,5-difluorophenyl)methylcarbamoyl]piperidine-3-carboxylic acid
CID 63791734
1-[(1-methylpyrrolidin-3-yl)methylcarbamoyl]piperidine-3-carboxylic acid
CID 60855267
1-[2-methyl-2-[4-methyl-3-(trifluoromethyl)pyrazol-1-yl]propanoyl]piperidine-3-carboxylic acid
CID 154744873
3-cyclopropyl-N-[(3-ethyl-1-methylpyrazol-4-yl)methyl]piperidine-1-carboxamide
CID 126806353
1-[(4-methyl-2-methylsulfanylphenyl)methylcarbamoyl]piperidine-3-carboxylic acid
CID 122006136
2-(methylamino)-N-[[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methyl]acetamide;hydrochloride
CID 120705294
1-(1,3-thiazol-2-ylmethylcarbamoyl)piperidine-3-carboxylic acid
CID 54962570

Frequently Asked Questions

What is the IUPAC name of 1-[[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methylcarbamoyl]piperidine-3-carboxylic acid?
The IUPAC name of 1-[[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methylcarbamoyl]piperidine-3-carboxylic acid (CID 122007451) is 1-[[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methylcarbamoyl]piperidine-3-carboxylic acid.
What is the SMILES notation for 1-[[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methylcarbamoyl]piperidine-3-carboxylic acid?
The canonical SMILES for 1-[[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methylcarbamoyl]piperidine-3-carboxylic acid is Cn1cc(CNC(=O)N2CCCC(C(=O)O)C2)c(C(F)(F)F)n1.
What is the InChIKey of 1-[[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methylcarbamoyl]piperidine-3-carboxylic acid?
The InChIKey is GPZZONFNEVCSQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17F3N4O3/c1-19-6-9(10(18-19)13(14,15)16)5-17-12(23)20-4-2-3-8(7-20)11(21)22/h6,8H,2-5,7H2,1H3,(H,17,23)(H,21,22).
What are the key properties of 1-[[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methylcarbamoyl]piperidine-3-carboxylic acid?
1-[[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methylcarbamoyl]piperidine-3-carboxylic acid has a molecular weight of 334.30 g/mol, XLogP of 1.45, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methylcarbamoyl]piperidine-3-carboxylic acid is sourced from PubChem (CID 122007451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).