1-[4-(1,5-dimethylpyrazol-4-yl)-6-(trifluoromethyl)pyrimidin-2-yl]piperidine-3-carboxylic acid

C16H18F3N5O2 — CID 19616664

IUPAC1-[4-(1,5-dimethylpyrazol-4-yl)-6-(trifluoromethyl)pyrimidin-2-yl]piperidine-3-carboxylic acid
SMILESCc1c(-c2cc(C(F)(F)F)nc(N3CCCC(C(=O)O)C3)n2)cnn1C
InChIInChI=1S/C16H18F3N5O2/c1-9-11(7-20-23(9)2)12-6-13(16(17,18)19)22-15(21-12)24-5-3-4-10(8-24)14(25)26/h6-7,10H,3-5,8H2,1-2H3,(H,25,26)
InChIKeyFBKHJUWWJBKNBG-UHFFFAOYSA-N
MW369.35 g/mol
LogP2.51
Rot. Bonds3

About 1-[4-(1,5-dimethylpyrazol-4-yl)-6-(trifluoromethyl)pyrimidin-2-yl]piperidine-3-carboxylic acid

1-[4-(1,5-dimethylpyrazol-4-yl)-6-(trifluoromethyl)pyrimidin-2-yl]piperidine-3-carboxylic acid (PubChem CID 19616664) has the molecular formula C16H18F3N5O2 and a molecular weight of 369.35 g/mol. Its IUPAC name is 1-[4-(1,5-dimethylpyrazol-4-yl)-6-(trifluoromethyl)pyrimidin-2-yl]piperidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[4-(1,5-dimethylpyrazol-4-yl)-6-(trifluoromethyl)pyrimidin-2-yl]piperidine-3-carboxylic acid
PubChem CID19616664
Molecular FormulaC16H18F3N5O2
Molecular Weight369.35 g/mol
Exact Mass369.14
IUPAC Name1-[4-(1,5-dimethylpyrazol-4-yl)-6-(trifluoromethyl)pyrimidin-2-yl]piperidine-3-carboxylic acid
SMILESCc1c(-c2cc(C(F)(F)F)nc(N3CCCC(C(=O)O)C3)n2)cnn1C
InChIInChI=1S/C16H18F3N5O2/c1-9-11(7-20-23(9)2)12-6-13(16(17,18)19)22-15(21-12)24-5-3-4-10(8-24)14(25)26/h6-7,10H,3-5,8H2,1-2H3,(H,25,26)
InChIKeyFBKHJUWWJBKNBG-UHFFFAOYSA-N
XLogP2.51
TPSA84.14 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.35
LogP ≤ 52.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(1,5-dimethylpyrazol-4-yl)-6-(trifluoromethyl)pyrimidin-2-yl]piperidine-3-carboxylic acid?
The IUPAC name of 1-[4-(1,5-dimethylpyrazol-4-yl)-6-(trifluoromethyl)pyrimidin-2-yl]piperidine-3-carboxylic acid (CID 19616664) is 1-[4-(1,5-dimethylpyrazol-4-yl)-6-(trifluoromethyl)pyrimidin-2-yl]piperidine-3-carboxylic acid.
What is the SMILES notation for 1-[4-(1,5-dimethylpyrazol-4-yl)-6-(trifluoromethyl)pyrimidin-2-yl]piperidine-3-carboxylic acid?
The canonical SMILES for 1-[4-(1,5-dimethylpyrazol-4-yl)-6-(trifluoromethyl)pyrimidin-2-yl]piperidine-3-carboxylic acid is Cc1c(-c2cc(C(F)(F)F)nc(N3CCCC(C(=O)O)C3)n2)cnn1C.
What is the InChIKey of 1-[4-(1,5-dimethylpyrazol-4-yl)-6-(trifluoromethyl)pyrimidin-2-yl]piperidine-3-carboxylic acid?
The InChIKey is FBKHJUWWJBKNBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18F3N5O2/c1-9-11(7-20-23(9)2)12-6-13(16(17,18)19)22-15(21-12)24-5-3-4-10(8-24)14(25)26/h6-7,10H,3-5,8H2,1-2H3,(H,25,26).
What are the key properties of 1-[4-(1,5-dimethylpyrazol-4-yl)-6-(trifluoromethyl)pyrimidin-2-yl]piperidine-3-carboxylic acid?
1-[4-(1,5-dimethylpyrazol-4-yl)-6-(trifluoromethyl)pyrimidin-2-yl]piperidine-3-carboxylic acid has a molecular weight of 369.35 g/mol, XLogP of 2.51, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(1,5-dimethylpyrazol-4-yl)-6-(trifluoromethyl)pyrimidin-2-yl]piperidine-3-carboxylic acid is sourced from PubChem (CID 19616664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).