2-(4-chloro-3,5-dimethylpyrazol-1-yl)-1-[4-(pyridin-3-ylmethyl)piperazin-1-yl]ethanone

C17H22ClN5O — CID 56817554

IUPAC2-(4-chloro-3,5-dimethylpyrazol-1-yl)-1-[4-(pyridin-3-ylmethyl)piperazin-1-yl]ethanone
SMILESCc1nn(CC(=O)N2CCN(Cc3cccnc3)CC2)c(C)c1Cl
InChIInChI=1S/C17H22ClN5O/c1-13-17(18)14(2)23(20-13)12-16(24)22-8-6-21(7-9-22)11-15-4-3-5-19-10-15/h3-5,10H,6-9,11-12H2,1-2H3
InChIKeyOKEIAHAFAYHBHF-UHFFFAOYSA-N
MW347.85 g/mol
LogP1.89
Rot. Bonds4

About 2-(4-chloro-3,5-dimethylpyrazol-1-yl)-1-[4-(pyridin-3-ylmethyl)piperazin-1-yl]ethanone

2-(4-chloro-3,5-dimethylpyrazol-1-yl)-1-[4-(pyridin-3-ylmethyl)piperazin-1-yl]ethanone (PubChem CID 56817554) has the molecular formula C17H22ClN5O and a molecular weight of 347.85 g/mol. Its IUPAC name is 2-(4-chloro-3,5-dimethylpyrazol-1-yl)-1-[4-(pyridin-3-ylmethyl)piperazin-1-yl]ethanone.

Molecular Properties

Compound Name2-(4-chloro-3,5-dimethylpyrazol-1-yl)-1-[4-(pyridin-3-ylmethyl)piperazin-1-yl]ethanone
PubChem CID56817554
Molecular FormulaC17H22ClN5O
Molecular Weight347.85 g/mol
Exact Mass347.15
IUPAC Name2-(4-chloro-3,5-dimethylpyrazol-1-yl)-1-[4-(pyridin-3-ylmethyl)piperazin-1-yl]ethanone
SMILESCc1nn(CC(=O)N2CCN(Cc3cccnc3)CC2)c(C)c1Cl
InChIInChI=1S/C17H22ClN5O/c1-13-17(18)14(2)23(20-13)12-16(24)22-8-6-21(7-9-22)11-15-4-3-5-19-10-15/h3-5,10H,6-9,11-12H2,1-2H3
InChIKeyOKEIAHAFAYHBHF-UHFFFAOYSA-N
XLogP1.89
TPSA54.26 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.85
LogP ≤ 51.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(4-chloro-3,5-dimethylpyrazol-1-yl)-1-[4-(pyridin-3-ylmethyl)piperazin-1-yl]ethanone?
The IUPAC name of 2-(4-chloro-3,5-dimethylpyrazol-1-yl)-1-[4-(pyridin-3-ylmethyl)piperazin-1-yl]ethanone (CID 56817554) is 2-(4-chloro-3,5-dimethylpyrazol-1-yl)-1-[4-(pyridin-3-ylmethyl)piperazin-1-yl]ethanone.
What is the SMILES notation for 2-(4-chloro-3,5-dimethylpyrazol-1-yl)-1-[4-(pyridin-3-ylmethyl)piperazin-1-yl]ethanone?
The canonical SMILES for 2-(4-chloro-3,5-dimethylpyrazol-1-yl)-1-[4-(pyridin-3-ylmethyl)piperazin-1-yl]ethanone is Cc1nn(CC(=O)N2CCN(Cc3cccnc3)CC2)c(C)c1Cl.
What is the InChIKey of 2-(4-chloro-3,5-dimethylpyrazol-1-yl)-1-[4-(pyridin-3-ylmethyl)piperazin-1-yl]ethanone?
The InChIKey is OKEIAHAFAYHBHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22ClN5O/c1-13-17(18)14(2)23(20-13)12-16(24)22-8-6-21(7-9-22)11-15-4-3-5-19-10-15/h3-5,10H,6-9,11-12H2,1-2H3.
What are the key properties of 2-(4-chloro-3,5-dimethylpyrazol-1-yl)-1-[4-(pyridin-3-ylmethyl)piperazin-1-yl]ethanone?
2-(4-chloro-3,5-dimethylpyrazol-1-yl)-1-[4-(pyridin-3-ylmethyl)piperazin-1-yl]ethanone has a molecular weight of 347.85 g/mol, XLogP of 1.89, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chloro-3,5-dimethylpyrazol-1-yl)-1-[4-(pyridin-3-ylmethyl)piperazin-1-yl]ethanone is sourced from PubChem (CID 56817554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).