5-[1-[3-(4-chloropyrazol-1-yl)propanoyl]piperidin-3-yl]-4-ethyl-2-methyl-1,2,4-triazol-3-one

C16H23ClN6O2 — CID 56701145

IUPAC5-[1-[3-(4-chloropyrazol-1-yl)propanoyl]piperidin-3-yl]-4-ethyl-2-methyl-1,2,4-triazol-3-one
SMILESCCn1c(C2CCCN(C(=O)CCn3cc(Cl)cn3)C2)nn(C)c1=O
InChIInChI=1S/C16H23ClN6O2/c1-3-23-15(19-20(2)16(23)25)12-5-4-7-21(10-12)14(24)6-8-22-11-13(17)9-18-22/h9,11-12H,3-8,10H2,1-2H3
InChIKeyKSMDBSRFKWPTRM-UHFFFAOYSA-N
MW366.85 g/mol
LogP1.25
Rot. Bonds5

About 5-[1-[3-(4-chloropyrazol-1-yl)propanoyl]piperidin-3-yl]-4-ethyl-2-methyl-1,2,4-triazol-3-one

5-[1-[3-(4-chloropyrazol-1-yl)propanoyl]piperidin-3-yl]-4-ethyl-2-methyl-1,2,4-triazol-3-one (PubChem CID 56701145) has the molecular formula C16H23ClN6O2 and a molecular weight of 366.85 g/mol. Its IUPAC name is 5-[1-[3-(4-chloropyrazol-1-yl)propanoyl]piperidin-3-yl]-4-ethyl-2-methyl-1,2,4-triazol-3-one.

Molecular Properties

Compound Name5-[1-[3-(4-chloropyrazol-1-yl)propanoyl]piperidin-3-yl]-4-ethyl-2-methyl-1,2,4-triazol-3-one
PubChem CID56701145
Molecular FormulaC16H23ClN6O2
Molecular Weight366.85 g/mol
Exact Mass366.16
IUPAC Name5-[1-[3-(4-chloropyrazol-1-yl)propanoyl]piperidin-3-yl]-4-ethyl-2-methyl-1,2,4-triazol-3-one
SMILESCCn1c(C2CCCN(C(=O)CCn3cc(Cl)cn3)C2)nn(C)c1=O
InChIInChI=1S/C16H23ClN6O2/c1-3-23-15(19-20(2)16(23)25)12-5-4-7-21(10-12)14(24)6-8-22-11-13(17)9-18-22/h9,11-12H,3-8,10H2,1-2H3
InChIKeyKSMDBSRFKWPTRM-UHFFFAOYSA-N
XLogP1.25
TPSA77.95 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.85
LogP ≤ 51.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-[1-[3-(4-chloropyrazol-1-yl)propanoyl]piperidin-3-yl]-4-ethyl-2-methyl-1,2,4-triazol-3-one?
The IUPAC name of 5-[1-[3-(4-chloropyrazol-1-yl)propanoyl]piperidin-3-yl]-4-ethyl-2-methyl-1,2,4-triazol-3-one (CID 56701145) is 5-[1-[3-(4-chloropyrazol-1-yl)propanoyl]piperidin-3-yl]-4-ethyl-2-methyl-1,2,4-triazol-3-one.
What is the SMILES notation for 5-[1-[3-(4-chloropyrazol-1-yl)propanoyl]piperidin-3-yl]-4-ethyl-2-methyl-1,2,4-triazol-3-one?
The canonical SMILES for 5-[1-[3-(4-chloropyrazol-1-yl)propanoyl]piperidin-3-yl]-4-ethyl-2-methyl-1,2,4-triazol-3-one is CCn1c(C2CCCN(C(=O)CCn3cc(Cl)cn3)C2)nn(C)c1=O.
What is the InChIKey of 5-[1-[3-(4-chloropyrazol-1-yl)propanoyl]piperidin-3-yl]-4-ethyl-2-methyl-1,2,4-triazol-3-one?
The InChIKey is KSMDBSRFKWPTRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23ClN6O2/c1-3-23-15(19-20(2)16(23)25)12-5-4-7-21(10-12)14(24)6-8-22-11-13(17)9-18-22/h9,11-12H,3-8,10H2,1-2H3.
What are the key properties of 5-[1-[3-(4-chloropyrazol-1-yl)propanoyl]piperidin-3-yl]-4-ethyl-2-methyl-1,2,4-triazol-3-one?
5-[1-[3-(4-chloropyrazol-1-yl)propanoyl]piperidin-3-yl]-4-ethyl-2-methyl-1,2,4-triazol-3-one has a molecular weight of 366.85 g/mol, XLogP of 1.25, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-[3-(4-chloropyrazol-1-yl)propanoyl]piperidin-3-yl]-4-ethyl-2-methyl-1,2,4-triazol-3-one is sourced from PubChem (CID 56701145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).