[3-[4-(3-chlorophenyl)piperazin-1-yl]piperidin-1-yl]-(2,5-dimethylpyrazol-3-yl)methanone

C21H28ClN5O — CID 24820097

IUPAC[3-[4-(3-chlorophenyl)piperazin-1-yl]piperidin-1-yl]-(2,5-dimethylpyrazol-3-yl)methanone
SMILESCc1cc(C(=O)N2CCCC(N3CCN(c4cccc(Cl)c4)CC3)C2)n(C)n1
InChIInChI=1S/C21H28ClN5O/c1-16-13-20(24(2)23-16)21(28)27-8-4-7-19(15-27)26-11-9-25(10-12-26)18-6-3-5-17(22)14-18/h3,5-6,13-14,19H,4,7-12,15H2,1-2H3
InChIKeyVILMTTGYOUTYKM-UHFFFAOYSA-N
MW401.94 g/mol
LogP2.81
Rot. Bonds3

About [3-[4-(3-chlorophenyl)piperazin-1-yl]piperidin-1-yl]-(2,5-dimethylpyrazol-3-yl)methanone

[3-[4-(3-chlorophenyl)piperazin-1-yl]piperidin-1-yl]-(2,5-dimethylpyrazol-3-yl)methanone (PubChem CID 24820097) has the molecular formula C21H28ClN5O and a molecular weight of 401.94 g/mol. Its IUPAC name is [3-[4-(3-chlorophenyl)piperazin-1-yl]piperidin-1-yl]-(2,5-dimethylpyrazol-3-yl)methanone.

Molecular Properties

Compound Name[3-[4-(3-chlorophenyl)piperazin-1-yl]piperidin-1-yl]-(2,5-dimethylpyrazol-3-yl)methanone
PubChem CID24820097
Molecular FormulaC21H28ClN5O
Molecular Weight401.94 g/mol
Exact Mass401.20
IUPAC Name[3-[4-(3-chlorophenyl)piperazin-1-yl]piperidin-1-yl]-(2,5-dimethylpyrazol-3-yl)methanone
SMILESCc1cc(C(=O)N2CCCC(N3CCN(c4cccc(Cl)c4)CC3)C2)n(C)n1
InChIInChI=1S/C21H28ClN5O/c1-16-13-20(24(2)23-16)21(28)27-8-4-7-19(15-27)26-11-9-25(10-12-26)18-6-3-5-17(22)14-18/h3,5-6,13-14,19H,4,7-12,15H2,1-2H3
InChIKeyVILMTTGYOUTYKM-UHFFFAOYSA-N
XLogP2.81
TPSA44.61 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.94
LogP ≤ 52.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [3-[4-(3-chlorophenyl)piperazin-1-yl]piperidin-1-yl]-(2,5-dimethylpyrazol-3-yl)methanone?
The IUPAC name of [3-[4-(3-chlorophenyl)piperazin-1-yl]piperidin-1-yl]-(2,5-dimethylpyrazol-3-yl)methanone (CID 24820097) is [3-[4-(3-chlorophenyl)piperazin-1-yl]piperidin-1-yl]-(2,5-dimethylpyrazol-3-yl)methanone.
What is the SMILES notation for [3-[4-(3-chlorophenyl)piperazin-1-yl]piperidin-1-yl]-(2,5-dimethylpyrazol-3-yl)methanone?
The canonical SMILES for [3-[4-(3-chlorophenyl)piperazin-1-yl]piperidin-1-yl]-(2,5-dimethylpyrazol-3-yl)methanone is Cc1cc(C(=O)N2CCCC(N3CCN(c4cccc(Cl)c4)CC3)C2)n(C)n1.
What is the InChIKey of [3-[4-(3-chlorophenyl)piperazin-1-yl]piperidin-1-yl]-(2,5-dimethylpyrazol-3-yl)methanone?
The InChIKey is VILMTTGYOUTYKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28ClN5O/c1-16-13-20(24(2)23-16)21(28)27-8-4-7-19(15-27)26-11-9-25(10-12-26)18-6-3-5-17(22)14-18/h3,5-6,13-14,19H,4,7-12,15H2,1-2H3.
What are the key properties of [3-[4-(3-chlorophenyl)piperazin-1-yl]piperidin-1-yl]-(2,5-dimethylpyrazol-3-yl)methanone?
[3-[4-(3-chlorophenyl)piperazin-1-yl]piperidin-1-yl]-(2,5-dimethylpyrazol-3-yl)methanone has a molecular weight of 401.94 g/mol, XLogP of 2.81, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[4-(3-chlorophenyl)piperazin-1-yl]piperidin-1-yl]-(2,5-dimethylpyrazol-3-yl)methanone is sourced from PubChem (CID 24820097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).