(4-chloro-5-methyl-1H-pyrazol-3-yl)-piperazin-1-ylmethanone

C9H13ClN4O — CID 82510064

IUPAC(4-chloro-5-methyl-1H-pyrazol-3-yl)-piperazin-1-ylmethanone
SMILESCc1[nH]nc(C(=O)N2CCNCC2)c1Cl
InChIInChI=1S/C9H13ClN4O/c1-6-7(10)8(13-12-6)9(15)14-4-2-11-3-5-14/h11H,2-5H2,1H3,(H,12,13)
InChIKeyJCUUZPUGBVYOHP-UHFFFAOYSA-N
MW228.68 g/mol
LogP0.42
Rot. Bonds1

About (4-chloro-5-methyl-1H-pyrazol-3-yl)-piperazin-1-ylmethanone

(4-chloro-5-methyl-1H-pyrazol-3-yl)-piperazin-1-ylmethanone (PubChem CID 82510064) has the molecular formula C9H13ClN4O and a molecular weight of 228.68 g/mol. Its IUPAC name is (4-chloro-5-methyl-1H-pyrazol-3-yl)-piperazin-1-ylmethanone.

Molecular Properties

Compound Name(4-chloro-5-methyl-1H-pyrazol-3-yl)-piperazin-1-ylmethanone
PubChem CID82510064
Molecular FormulaC9H13ClN4O
Molecular Weight228.68 g/mol
Exact Mass228.08
IUPAC Name(4-chloro-5-methyl-1H-pyrazol-3-yl)-piperazin-1-ylmethanone
SMILESCc1[nH]nc(C(=O)N2CCNCC2)c1Cl
InChIInChI=1S/C9H13ClN4O/c1-6-7(10)8(13-12-6)9(15)14-4-2-11-3-5-14/h11H,2-5H2,1H3,(H,12,13)
InChIKeyJCUUZPUGBVYOHP-UHFFFAOYSA-N
XLogP0.42
TPSA61.02 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.68
LogP ≤ 50.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (4-chloro-5-methyl-1H-pyrazol-3-yl)-piperazin-1-ylmethanone?
The IUPAC name of (4-chloro-5-methyl-1H-pyrazol-3-yl)-piperazin-1-ylmethanone (CID 82510064) is (4-chloro-5-methyl-1H-pyrazol-3-yl)-piperazin-1-ylmethanone.
What is the SMILES notation for (4-chloro-5-methyl-1H-pyrazol-3-yl)-piperazin-1-ylmethanone?
The canonical SMILES for (4-chloro-5-methyl-1H-pyrazol-3-yl)-piperazin-1-ylmethanone is Cc1[nH]nc(C(=O)N2CCNCC2)c1Cl.
What is the InChIKey of (4-chloro-5-methyl-1H-pyrazol-3-yl)-piperazin-1-ylmethanone?
The InChIKey is JCUUZPUGBVYOHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13ClN4O/c1-6-7(10)8(13-12-6)9(15)14-4-2-11-3-5-14/h11H,2-5H2,1H3,(H,12,13).
What are the key properties of (4-chloro-5-methyl-1H-pyrazol-3-yl)-piperazin-1-ylmethanone?
(4-chloro-5-methyl-1H-pyrazol-3-yl)-piperazin-1-ylmethanone has a molecular weight of 228.68 g/mol, XLogP of 0.42, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-chloro-5-methyl-1H-pyrazol-3-yl)-piperazin-1-ylmethanone is sourced from PubChem (CID 82510064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).