1-[3-[4-(3-chlorophenyl)piperazin-1-yl]piperidin-1-yl]-3-(5-methylpyrazol-1-yl)propan-1-one

C22H30ClN5O — CID 24790608

IUPAC1-[3-[4-(3-chlorophenyl)piperazin-1-yl]piperidin-1-yl]-3-(5-methylpyrazol-1-yl)propan-1-one
SMILESCc1ccnn1CCC(=O)N1CCCC(N2CCN(c3cccc(Cl)c3)CC2)C1
InChIInChI=1S/C22H30ClN5O/c1-18-7-9-24-28(18)11-8-22(29)27-10-3-6-21(17-27)26-14-12-25(13-15-26)20-5-2-4-19(23)16-20/h2,4-5,7,9,16,21H,3,6,8,10-15,17H2,1H3
InChIKeyXITHHVZPCDVFPO-UHFFFAOYSA-N
MW415.97 g/mol
LogP3.05
Rot. Bonds5

About 1-[3-[4-(3-chlorophenyl)piperazin-1-yl]piperidin-1-yl]-3-(5-methylpyrazol-1-yl)propan-1-one

1-[3-[4-(3-chlorophenyl)piperazin-1-yl]piperidin-1-yl]-3-(5-methylpyrazol-1-yl)propan-1-one (PubChem CID 24790608) has the molecular formula C22H30ClN5O and a molecular weight of 415.97 g/mol. Its IUPAC name is 1-[3-[4-(3-chlorophenyl)piperazin-1-yl]piperidin-1-yl]-3-(5-methylpyrazol-1-yl)propan-1-one.

Molecular Properties

Compound Name1-[3-[4-(3-chlorophenyl)piperazin-1-yl]piperidin-1-yl]-3-(5-methylpyrazol-1-yl)propan-1-one
PubChem CID24790608
Molecular FormulaC22H30ClN5O
Molecular Weight415.97 g/mol
Exact Mass415.21
IUPAC Name1-[3-[4-(3-chlorophenyl)piperazin-1-yl]piperidin-1-yl]-3-(5-methylpyrazol-1-yl)propan-1-one
SMILESCc1ccnn1CCC(=O)N1CCCC(N2CCN(c3cccc(Cl)c3)CC2)C1
InChIInChI=1S/C22H30ClN5O/c1-18-7-9-24-28(18)11-8-22(29)27-10-3-6-21(17-27)26-14-12-25(13-15-26)20-5-2-4-19(23)16-20/h2,4-5,7,9,16,21H,3,6,8,10-15,17H2,1H3
InChIKeyXITHHVZPCDVFPO-UHFFFAOYSA-N
XLogP3.05
TPSA44.61 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.97
LogP ≤ 53.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[3-[4-(3-chlorophenyl)piperazin-1-yl]piperidin-1-yl]-3-(5-methylpyrazol-1-yl)propan-1-one?
The IUPAC name of 1-[3-[4-(3-chlorophenyl)piperazin-1-yl]piperidin-1-yl]-3-(5-methylpyrazol-1-yl)propan-1-one (CID 24790608) is 1-[3-[4-(3-chlorophenyl)piperazin-1-yl]piperidin-1-yl]-3-(5-methylpyrazol-1-yl)propan-1-one.
What is the SMILES notation for 1-[3-[4-(3-chlorophenyl)piperazin-1-yl]piperidin-1-yl]-3-(5-methylpyrazol-1-yl)propan-1-one?
The canonical SMILES for 1-[3-[4-(3-chlorophenyl)piperazin-1-yl]piperidin-1-yl]-3-(5-methylpyrazol-1-yl)propan-1-one is Cc1ccnn1CCC(=O)N1CCCC(N2CCN(c3cccc(Cl)c3)CC2)C1.
What is the InChIKey of 1-[3-[4-(3-chlorophenyl)piperazin-1-yl]piperidin-1-yl]-3-(5-methylpyrazol-1-yl)propan-1-one?
The InChIKey is XITHHVZPCDVFPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30ClN5O/c1-18-7-9-24-28(18)11-8-22(29)27-10-3-6-21(17-27)26-14-12-25(13-15-26)20-5-2-4-19(23)16-20/h2,4-5,7,9,16,21H,3,6,8,10-15,17H2,1H3.
What are the key properties of 1-[3-[4-(3-chlorophenyl)piperazin-1-yl]piperidin-1-yl]-3-(5-methylpyrazol-1-yl)propan-1-one?
1-[3-[4-(3-chlorophenyl)piperazin-1-yl]piperidin-1-yl]-3-(5-methylpyrazol-1-yl)propan-1-one has a molecular weight of 415.97 g/mol, XLogP of 3.05, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[4-(3-chlorophenyl)piperazin-1-yl]piperidin-1-yl]-3-(5-methylpyrazol-1-yl)propan-1-one is sourced from PubChem (CID 24790608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).