4-[5-amino-4-carbamoyl-3-(trifluoromethyl)pyrazol-1-yl]piperidine-1-carboxylic acid

C11H14F3N5O3 — CID 91367214

IUPAC4-[5-amino-4-carbamoyl-3-(trifluoromethyl)pyrazol-1-yl]piperidine-1-carboxylic acid
SMILESNC(=O)c1c(C(F)(F)F)nn(C2CCN(C(=O)O)CC2)c1N
InChIInChI=1S/C11H14F3N5O3/c12-11(13,14)7-6(9(16)20)8(15)19(17-7)5-1-3-18(4-2-5)10(21)22/h5H,1-4,15H2,(H2,16,20)(H,21,22)
InChIKeyNCQNFLRUFDOJEI-UHFFFAOYSA-N
MW321.26 g/mol
LogP0.90
Rot. Bonds2

About 4-[5-amino-4-carbamoyl-3-(trifluoromethyl)pyrazol-1-yl]piperidine-1-carboxylic acid

4-[5-amino-4-carbamoyl-3-(trifluoromethyl)pyrazol-1-yl]piperidine-1-carboxylic acid (PubChem CID 91367214) has the molecular formula C11H14F3N5O3 and a molecular weight of 321.26 g/mol. Its IUPAC name is 4-[5-amino-4-carbamoyl-3-(trifluoromethyl)pyrazol-1-yl]piperidine-1-carboxylic acid.

Molecular Properties

Compound Name4-[5-amino-4-carbamoyl-3-(trifluoromethyl)pyrazol-1-yl]piperidine-1-carboxylic acid
PubChem CID91367214
Molecular FormulaC11H14F3N5O3
Molecular Weight321.26 g/mol
Exact Mass321.10
IUPAC Name4-[5-amino-4-carbamoyl-3-(trifluoromethyl)pyrazol-1-yl]piperidine-1-carboxylic acid
SMILESNC(=O)c1c(C(F)(F)F)nn(C2CCN(C(=O)O)CC2)c1N
InChIInChI=1S/C11H14F3N5O3/c12-11(13,14)7-6(9(16)20)8(15)19(17-7)5-1-3-18(4-2-5)10(21)22/h5H,1-4,15H2,(H2,16,20)(H,21,22)
InChIKeyNCQNFLRUFDOJEI-UHFFFAOYSA-N
XLogP0.90
TPSA127.47 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.26
LogP ≤ 50.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[5-amino-4-carbamoyl-3-(trifluoromethyl)pyrazol-1-yl]piperidine-1-carboxylic acid?
The IUPAC name of 4-[5-amino-4-carbamoyl-3-(trifluoromethyl)pyrazol-1-yl]piperidine-1-carboxylic acid (CID 91367214) is 4-[5-amino-4-carbamoyl-3-(trifluoromethyl)pyrazol-1-yl]piperidine-1-carboxylic acid.
What is the SMILES notation for 4-[5-amino-4-carbamoyl-3-(trifluoromethyl)pyrazol-1-yl]piperidine-1-carboxylic acid?
The canonical SMILES for 4-[5-amino-4-carbamoyl-3-(trifluoromethyl)pyrazol-1-yl]piperidine-1-carboxylic acid is NC(=O)c1c(C(F)(F)F)nn(C2CCN(C(=O)O)CC2)c1N.
What is the InChIKey of 4-[5-amino-4-carbamoyl-3-(trifluoromethyl)pyrazol-1-yl]piperidine-1-carboxylic acid?
The InChIKey is NCQNFLRUFDOJEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14F3N5O3/c12-11(13,14)7-6(9(16)20)8(15)19(17-7)5-1-3-18(4-2-5)10(21)22/h5H,1-4,15H2,(H2,16,20)(H,21,22).
What are the key properties of 4-[5-amino-4-carbamoyl-3-(trifluoromethyl)pyrazol-1-yl]piperidine-1-carboxylic acid?
4-[5-amino-4-carbamoyl-3-(trifluoromethyl)pyrazol-1-yl]piperidine-1-carboxylic acid has a molecular weight of 321.26 g/mol, XLogP of 0.90, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-amino-4-carbamoyl-3-(trifluoromethyl)pyrazol-1-yl]piperidine-1-carboxylic acid is sourced from PubChem (CID 91367214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).