1-[4-[4-(2-chloropyrimidin-5-yl)pyrazol-1-yl]piperidin-1-yl]ethanone

C14H16ClN5O — CID 178082262

IUPAC1-[4-[4-(2-chloropyrimidin-5-yl)pyrazol-1-yl]piperidin-1-yl]ethanone
SMILESCC(=O)N1CCC(n2cc(-c3cnc(Cl)nc3)cn2)CC1
InChIInChI=1S/C14H16ClN5O/c1-10(21)19-4-2-13(3-5-19)20-9-12(8-18-20)11-6-16-14(15)17-7-11/h6-9,13H,2-5H2,1H3
InChIKeyGQDTYWCTLYMWQS-UHFFFAOYSA-N
MW305.77 g/mol
LogP2.18
Rot. Bonds2

About 1-[4-[4-(2-chloropyrimidin-5-yl)pyrazol-1-yl]piperidin-1-yl]ethanone

1-[4-[4-(2-chloropyrimidin-5-yl)pyrazol-1-yl]piperidin-1-yl]ethanone (PubChem CID 178082262) has the molecular formula C14H16ClN5O and a molecular weight of 305.77 g/mol. Its IUPAC name is 1-[4-[4-(2-chloropyrimidin-5-yl)pyrazol-1-yl]piperidin-1-yl]ethanone.

Molecular Properties

Compound Name1-[4-[4-(2-chloropyrimidin-5-yl)pyrazol-1-yl]piperidin-1-yl]ethanone
PubChem CID178082262
Molecular FormulaC14H16ClN5O
Molecular Weight305.77 g/mol
Exact Mass305.10
IUPAC Name1-[4-[4-(2-chloropyrimidin-5-yl)pyrazol-1-yl]piperidin-1-yl]ethanone
SMILESCC(=O)N1CCC(n2cc(-c3cnc(Cl)nc3)cn2)CC1
InChIInChI=1S/C14H16ClN5O/c1-10(21)19-4-2-13(3-5-19)20-9-12(8-18-20)11-6-16-14(15)17-7-11/h6-9,13H,2-5H2,1H3
InChIKeyGQDTYWCTLYMWQS-UHFFFAOYSA-N
XLogP2.18
TPSA63.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.77
LogP ≤ 52.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-(2-chloropyrimidin-5-yl)pyrazol-1-yl]piperidin-1-yl]ethanone?
The IUPAC name of 1-[4-[4-(2-chloropyrimidin-5-yl)pyrazol-1-yl]piperidin-1-yl]ethanone (CID 178082262) is 1-[4-[4-(2-chloropyrimidin-5-yl)pyrazol-1-yl]piperidin-1-yl]ethanone.
What is the SMILES notation for 1-[4-[4-(2-chloropyrimidin-5-yl)pyrazol-1-yl]piperidin-1-yl]ethanone?
The canonical SMILES for 1-[4-[4-(2-chloropyrimidin-5-yl)pyrazol-1-yl]piperidin-1-yl]ethanone is CC(=O)N1CCC(n2cc(-c3cnc(Cl)nc3)cn2)CC1.
What is the InChIKey of 1-[4-[4-(2-chloropyrimidin-5-yl)pyrazol-1-yl]piperidin-1-yl]ethanone?
The InChIKey is GQDTYWCTLYMWQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16ClN5O/c1-10(21)19-4-2-13(3-5-19)20-9-12(8-18-20)11-6-16-14(15)17-7-11/h6-9,13H,2-5H2,1H3.
What are the key properties of 1-[4-[4-(2-chloropyrimidin-5-yl)pyrazol-1-yl]piperidin-1-yl]ethanone?
1-[4-[4-(2-chloropyrimidin-5-yl)pyrazol-1-yl]piperidin-1-yl]ethanone has a molecular weight of 305.77 g/mol, XLogP of 2.18, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-(2-chloropyrimidin-5-yl)pyrazol-1-yl]piperidin-1-yl]ethanone is sourced from PubChem (CID 178082262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).