2-(6-piperidin-1-ylpyrimidin-4-yl)-4-[4-(trifluoromethyl)imidazol-1-yl]-1H-pyrazol-3-one;hydrochloride

C16H17ClF3N7O — CID 67457236

IUPAC2-(6-piperidin-1-ylpyrimidin-4-yl)-4-[4-(trifluoromethyl)imidazol-1-yl]-1H-pyrazol-3-one;hydrochloride
SMILESCl.O=c1c(-n2cnc(C(F)(F)F)c2)c[nH]n1-c1cc(N2CCCCC2)ncn1
InChIInChI=1S/C16H16F3N7O.ClH/c17-16(18,19)12-8-25(10-22-12)11-7-23-26(15(11)27)14-6-13(20-9-21-14)24-4-2-1-3-5-24;/h6-10,23H,1-5H2;1H
InChIKeyDEWLYKUJXVLYJV-UHFFFAOYSA-N
MW415.81 g/mol
LogP2.57
Rot. Bonds3

About 2-(6-piperidin-1-ylpyrimidin-4-yl)-4-[4-(trifluoromethyl)imidazol-1-yl]-1H-pyrazol-3-one;hydrochloride

2-(6-piperidin-1-ylpyrimidin-4-yl)-4-[4-(trifluoromethyl)imidazol-1-yl]-1H-pyrazol-3-one;hydrochloride (PubChem CID 67457236) has the molecular formula C16H17ClF3N7O and a molecular weight of 415.81 g/mol. Its IUPAC name is 2-(6-piperidin-1-ylpyrimidin-4-yl)-4-[4-(trifluoromethyl)imidazol-1-yl]-1H-pyrazol-3-one;hydrochloride.

Molecular Properties

Compound Name2-(6-piperidin-1-ylpyrimidin-4-yl)-4-[4-(trifluoromethyl)imidazol-1-yl]-1H-pyrazol-3-one;hydrochloride
PubChem CID67457236
Molecular FormulaC16H17ClF3N7O
Molecular Weight415.81 g/mol
Exact Mass415.11
IUPAC Name2-(6-piperidin-1-ylpyrimidin-4-yl)-4-[4-(trifluoromethyl)imidazol-1-yl]-1H-pyrazol-3-one;hydrochloride
SMILESCl.O=c1c(-n2cnc(C(F)(F)F)c2)c[nH]n1-c1cc(N2CCCCC2)ncn1
InChIInChI=1S/C16H16F3N7O.ClH/c17-16(18,19)12-8-25(10-22-12)11-7-23-26(15(11)27)14-6-13(20-9-21-14)24-4-2-1-3-5-24;/h6-10,23H,1-5H2;1H
InChIKeyDEWLYKUJXVLYJV-UHFFFAOYSA-N
XLogP2.57
TPSA84.63 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.81
LogP ≤ 52.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-(6-piperidin-1-ylpyrimidin-4-yl)-4-[4-(trifluoromethyl)imidazol-1-yl]-1H-pyrazol-3-one;hydrochloride?
The IUPAC name of 2-(6-piperidin-1-ylpyrimidin-4-yl)-4-[4-(trifluoromethyl)imidazol-1-yl]-1H-pyrazol-3-one;hydrochloride (CID 67457236) is 2-(6-piperidin-1-ylpyrimidin-4-yl)-4-[4-(trifluoromethyl)imidazol-1-yl]-1H-pyrazol-3-one;hydrochloride.
What is the SMILES notation for 2-(6-piperidin-1-ylpyrimidin-4-yl)-4-[4-(trifluoromethyl)imidazol-1-yl]-1H-pyrazol-3-one;hydrochloride?
The canonical SMILES for 2-(6-piperidin-1-ylpyrimidin-4-yl)-4-[4-(trifluoromethyl)imidazol-1-yl]-1H-pyrazol-3-one;hydrochloride is Cl.O=c1c(-n2cnc(C(F)(F)F)c2)c[nH]n1-c1cc(N2CCCCC2)ncn1.
What is the InChIKey of 2-(6-piperidin-1-ylpyrimidin-4-yl)-4-[4-(trifluoromethyl)imidazol-1-yl]-1H-pyrazol-3-one;hydrochloride?
The InChIKey is DEWLYKUJXVLYJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16F3N7O.ClH/c17-16(18,19)12-8-25(10-22-12)11-7-23-26(15(11)27)14-6-13(20-9-21-14)24-4-2-1-3-5-24;/h6-10,23H,1-5H2;1H.
What are the key properties of 2-(6-piperidin-1-ylpyrimidin-4-yl)-4-[4-(trifluoromethyl)imidazol-1-yl]-1H-pyrazol-3-one;hydrochloride?
2-(6-piperidin-1-ylpyrimidin-4-yl)-4-[4-(trifluoromethyl)imidazol-1-yl]-1H-pyrazol-3-one;hydrochloride has a molecular weight of 415.81 g/mol, XLogP of 2.57, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-piperidin-1-ylpyrimidin-4-yl)-4-[4-(trifluoromethyl)imidazol-1-yl]-1H-pyrazol-3-one;hydrochloride is sourced from PubChem (CID 67457236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).