[1-(3-chlorophenyl)pyrazol-3-yl]-(2,4-dimethylpiperazin-1-yl)methanone

C16H19ClN4O — CID 71877456

IUPAC[1-(3-chlorophenyl)pyrazol-3-yl]-(2,4-dimethylpiperazin-1-yl)methanone
SMILESCC1CN(C)CCN1C(=O)c1ccn(-c2cccc(Cl)c2)n1
InChIInChI=1S/C16H19ClN4O/c1-12-11-19(2)8-9-20(12)16(22)15-6-7-21(18-15)14-5-3-4-13(17)10-14/h3-7,10,12H,8-9,11H2,1-2H3
InChIKeyYTGHBMWOWKXXAU-UHFFFAOYSA-N
MW318.81 g/mol
LogP2.30
Rot. Bonds2

About [1-(3-chlorophenyl)pyrazol-3-yl]-(2,4-dimethylpiperazin-1-yl)methanone

[1-(3-chlorophenyl)pyrazol-3-yl]-(2,4-dimethylpiperazin-1-yl)methanone (PubChem CID 71877456) has the molecular formula C16H19ClN4O and a molecular weight of 318.81 g/mol. Its IUPAC name is [1-(3-chlorophenyl)pyrazol-3-yl]-(2,4-dimethylpiperazin-1-yl)methanone.

Molecular Properties

Compound Name[1-(3-chlorophenyl)pyrazol-3-yl]-(2,4-dimethylpiperazin-1-yl)methanone
PubChem CID71877456
Molecular FormulaC16H19ClN4O
Molecular Weight318.81 g/mol
Exact Mass318.12
IUPAC Name[1-(3-chlorophenyl)pyrazol-3-yl]-(2,4-dimethylpiperazin-1-yl)methanone
SMILESCC1CN(C)CCN1C(=O)c1ccn(-c2cccc(Cl)c2)n1
InChIInChI=1S/C16H19ClN4O/c1-12-11-19(2)8-9-20(12)16(22)15-6-7-21(18-15)14-5-3-4-13(17)10-14/h3-7,10,12H,8-9,11H2,1-2H3
InChIKeyYTGHBMWOWKXXAU-UHFFFAOYSA-N
XLogP2.30
TPSA41.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.81
LogP ≤ 52.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [1-(3-chlorophenyl)pyrazol-3-yl]-(2,4-dimethylpiperazin-1-yl)methanone?
The IUPAC name of [1-(3-chlorophenyl)pyrazol-3-yl]-(2,4-dimethylpiperazin-1-yl)methanone (CID 71877456) is [1-(3-chlorophenyl)pyrazol-3-yl]-(2,4-dimethylpiperazin-1-yl)methanone.
What is the SMILES notation for [1-(3-chlorophenyl)pyrazol-3-yl]-(2,4-dimethylpiperazin-1-yl)methanone?
The canonical SMILES for [1-(3-chlorophenyl)pyrazol-3-yl]-(2,4-dimethylpiperazin-1-yl)methanone is CC1CN(C)CCN1C(=O)c1ccn(-c2cccc(Cl)c2)n1.
What is the InChIKey of [1-(3-chlorophenyl)pyrazol-3-yl]-(2,4-dimethylpiperazin-1-yl)methanone?
The InChIKey is YTGHBMWOWKXXAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19ClN4O/c1-12-11-19(2)8-9-20(12)16(22)15-6-7-21(18-15)14-5-3-4-13(17)10-14/h3-7,10,12H,8-9,11H2,1-2H3.
What are the key properties of [1-(3-chlorophenyl)pyrazol-3-yl]-(2,4-dimethylpiperazin-1-yl)methanone?
[1-(3-chlorophenyl)pyrazol-3-yl]-(2,4-dimethylpiperazin-1-yl)methanone has a molecular weight of 318.81 g/mol, XLogP of 2.30, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(3-chlorophenyl)pyrazol-3-yl]-(2,4-dimethylpiperazin-1-yl)methanone is sourced from PubChem (CID 71877456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).