1-[4-[3-(4-chlorophenyl)-4-pyrimidin-4-yl-1H-pyrazol-5-yl]piperidin-1-yl]propan-1-one

C21H22ClN5O — CID 21028284

IUPAC1-[4-[3-(4-chlorophenyl)-4-pyrimidin-4-yl-1H-pyrazol-5-yl]piperidin-1-yl]propan-1-one
SMILESCCC(=O)N1CCC(c2[nH]nc(-c3ccc(Cl)cc3)c2-c2ccncn2)CC1
InChIInChI=1S/C21H22ClN5O/c1-2-18(28)27-11-8-15(9-12-27)21-19(17-7-10-23-13-24-17)20(25-26-21)14-3-5-16(22)6-4-14/h3-7,10,13,15H,2,8-9,11-12H2,1H3,(H,25,26)
InChIKeyIXJVUZVTPDJJPV-UHFFFAOYSA-N
MW395.89 g/mol
LogP4.30
Rot. Bonds4

About 1-[4-[3-(4-chlorophenyl)-4-pyrimidin-4-yl-1H-pyrazol-5-yl]piperidin-1-yl]propan-1-one

1-[4-[3-(4-chlorophenyl)-4-pyrimidin-4-yl-1H-pyrazol-5-yl]piperidin-1-yl]propan-1-one (PubChem CID 21028284) has the molecular formula C21H22ClN5O and a molecular weight of 395.89 g/mol. Its IUPAC name is 1-[4-[3-(4-chlorophenyl)-4-pyrimidin-4-yl-1H-pyrazol-5-yl]piperidin-1-yl]propan-1-one.

Molecular Properties

Compound Name1-[4-[3-(4-chlorophenyl)-4-pyrimidin-4-yl-1H-pyrazol-5-yl]piperidin-1-yl]propan-1-one
PubChem CID21028284
Molecular FormulaC21H22ClN5O
Molecular Weight395.89 g/mol
Exact Mass395.15
IUPAC Name1-[4-[3-(4-chlorophenyl)-4-pyrimidin-4-yl-1H-pyrazol-5-yl]piperidin-1-yl]propan-1-one
SMILESCCC(=O)N1CCC(c2[nH]nc(-c3ccc(Cl)cc3)c2-c2ccncn2)CC1
InChIInChI=1S/C21H22ClN5O/c1-2-18(28)27-11-8-15(9-12-27)21-19(17-7-10-23-13-24-17)20(25-26-21)14-3-5-16(22)6-4-14/h3-7,10,13,15H,2,8-9,11-12H2,1H3,(H,25,26)
InChIKeyIXJVUZVTPDJJPV-UHFFFAOYSA-N
XLogP4.30
TPSA74.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.89
LogP ≤ 54.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 1-[4-[3-(4-chlorophenyl)-4-pyrimidin-4-yl-1H-pyrazol-5-yl]piperidin-1-yl]propan-1-one with MolForge

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Related Compounds

Sd-0006
CID 9865587
1-(5-(4-chlorophenyl)-4-(4-pyridinyl)-1H-pyrazol-3-yl)-4-methylpiperazine
CID 15541506
4-(5-chloro-3-isopropyl-1H-pyrazol-4-yl)-N-(5-(4-(dimethylamino)piperidin-1-yl)pyridin-2-yl)pyrimidin-2-amine
CID 49765254
4-[5-Chloro-3-(1-Methylethyl)-1h-Pyrazol-4-Yl]-N-(5-Piperazin-1-Ylpyridin-2-Yl)pyrimidin-2-Amine
CID 49800100
Piperidinyl triazole derivative 1
CID 53497458
2-(4-chlorophenyl)-1-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]piperazin-1-yl]ethanone
CID 53319647
4-[3-(4-chlorophenyl)-5-(3,5-dimethylpiperidin-1-yl)-1H-pyrazol-4-yl]pyridine
CID 23648269
4-[3-(4-chlorophenyl)-5-(4-methylpiperidin-1-yl)-1H-pyrazol-4-yl]pyridine
CID 23648270
2-{4-[(5-chloro-1-methyl-3-phenyl-1H-pyrazol-4-yl)methyl]piperazino}pyrimidine
CID 1484420
2-(4-(3-(4-chlorophenyl)-4-(pyrimidin-4-yl)-1H-pyrazol-5-yl)piperidin-1-yl)ethanol
CID 9827288
1-(4-(3-(4-chlorophenyl)-4-(pyrimidin-4-yl)-1H-pyrazol-5-yl)piperidin-1-yl)-2-methylpropan-2-ol
CID 9844525
4-(3-(4-chlorophenyl)-5-(1-(methylsulfonyl)piperidin-4-yl)-1H-pyrazol-4-yl)pyrimidine
CID 9844883

Frequently Asked Questions

What is the IUPAC name of 1-[4-[3-(4-chlorophenyl)-4-pyrimidin-4-yl-1H-pyrazol-5-yl]piperidin-1-yl]propan-1-one?
The IUPAC name of 1-[4-[3-(4-chlorophenyl)-4-pyrimidin-4-yl-1H-pyrazol-5-yl]piperidin-1-yl]propan-1-one (CID 21028284) is 1-[4-[3-(4-chlorophenyl)-4-pyrimidin-4-yl-1H-pyrazol-5-yl]piperidin-1-yl]propan-1-one.
What is the SMILES notation for 1-[4-[3-(4-chlorophenyl)-4-pyrimidin-4-yl-1H-pyrazol-5-yl]piperidin-1-yl]propan-1-one?
The canonical SMILES for 1-[4-[3-(4-chlorophenyl)-4-pyrimidin-4-yl-1H-pyrazol-5-yl]piperidin-1-yl]propan-1-one is CCC(=O)N1CCC(c2[nH]nc(-c3ccc(Cl)cc3)c2-c2ccncn2)CC1.
What is the InChIKey of 1-[4-[3-(4-chlorophenyl)-4-pyrimidin-4-yl-1H-pyrazol-5-yl]piperidin-1-yl]propan-1-one?
The InChIKey is IXJVUZVTPDJJPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22ClN5O/c1-2-18(28)27-11-8-15(9-12-27)21-19(17-7-10-23-13-24-17)20(25-26-21)14-3-5-16(22)6-4-14/h3-7,10,13,15H,2,8-9,11-12H2,1H3,(H,25,26).
What are the key properties of 1-[4-[3-(4-chlorophenyl)-4-pyrimidin-4-yl-1H-pyrazol-5-yl]piperidin-1-yl]propan-1-one?
1-[4-[3-(4-chlorophenyl)-4-pyrimidin-4-yl-1H-pyrazol-5-yl]piperidin-1-yl]propan-1-one has a molecular weight of 395.89 g/mol, XLogP of 4.30, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[3-(4-chlorophenyl)-4-pyrimidin-4-yl-1H-pyrazol-5-yl]piperidin-1-yl]propan-1-one is sourced from PubChem (CID 21028284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).