[3-[4-(3-chlorophenyl)piperazin-1-yl]piperidin-1-yl]-(1-propan-2-ylpyrazol-4-yl)methanone

C22H30ClN5O — CID 24793257

IUPAC[3-[4-(3-chlorophenyl)piperazin-1-yl]piperidin-1-yl]-(1-propan-2-ylpyrazol-4-yl)methanone
SMILESCC(C)n1cc(C(=O)N2CCCC(N3CCN(c4cccc(Cl)c4)CC3)C2)cn1
InChIInChI=1S/C22H30ClN5O/c1-17(2)28-15-18(14-24-28)22(29)27-8-4-7-21(16-27)26-11-9-25(10-12-26)20-6-3-5-19(23)13-20/h3,5-6,13-15,17,21H,4,7-12,16H2,1-2H3
InChIKeyXKEWTSHOQHOAEM-UHFFFAOYSA-N
MW415.97 g/mol
LogP3.54
Rot. Bonds4

About [3-[4-(3-chlorophenyl)piperazin-1-yl]piperidin-1-yl]-(1-propan-2-ylpyrazol-4-yl)methanone

[3-[4-(3-chlorophenyl)piperazin-1-yl]piperidin-1-yl]-(1-propan-2-ylpyrazol-4-yl)methanone (PubChem CID 24793257) has the molecular formula C22H30ClN5O and a molecular weight of 415.97 g/mol. Its IUPAC name is [3-[4-(3-chlorophenyl)piperazin-1-yl]piperidin-1-yl]-(1-propan-2-ylpyrazol-4-yl)methanone.

Molecular Properties

Compound Name[3-[4-(3-chlorophenyl)piperazin-1-yl]piperidin-1-yl]-(1-propan-2-ylpyrazol-4-yl)methanone
PubChem CID24793257
Molecular FormulaC22H30ClN5O
Molecular Weight415.97 g/mol
Exact Mass415.21
IUPAC Name[3-[4-(3-chlorophenyl)piperazin-1-yl]piperidin-1-yl]-(1-propan-2-ylpyrazol-4-yl)methanone
SMILESCC(C)n1cc(C(=O)N2CCCC(N3CCN(c4cccc(Cl)c4)CC3)C2)cn1
InChIInChI=1S/C22H30ClN5O/c1-17(2)28-15-18(14-24-28)22(29)27-8-4-7-21(16-27)26-11-9-25(10-12-26)20-6-3-5-19(23)13-20/h3,5-6,13-15,17,21H,4,7-12,16H2,1-2H3
InChIKeyXKEWTSHOQHOAEM-UHFFFAOYSA-N
XLogP3.54
TPSA44.61 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.97
LogP ≤ 53.54
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]-(1-propan-2-ylpyrazol-4-yl)methanone?
The IUPAC name of [3-[4-(3-chlorophenyl)piperazin-1-yl]piperidin-1-yl]-(1-propan-2-ylpyrazol-4-yl)methanone (CID 24793257) is [3-[4-(3-chlorophenyl)piperazin-1-yl]piperidin-1-yl]-(1-propan-2-ylpyrazol-4-yl)methanone.
What is the SMILES notation for [3-[4-(3-chlorophenyl)piperazin-1-yl]piperidin-1-yl]-(1-propan-2-ylpyrazol-4-yl)methanone?
The canonical SMILES for [3-[4-(3-chlorophenyl)piperazin-1-yl]piperidin-1-yl]-(1-propan-2-ylpyrazol-4-yl)methanone is CC(C)n1cc(C(=O)N2CCCC(N3CCN(c4cccc(Cl)c4)CC3)C2)cn1.
What is the InChIKey of [3-[4-(3-chlorophenyl)piperazin-1-yl]piperidin-1-yl]-(1-propan-2-ylpyrazol-4-yl)methanone?
The InChIKey is XKEWTSHOQHOAEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30ClN5O/c1-17(2)28-15-18(14-24-28)22(29)27-8-4-7-21(16-27)26-11-9-25(10-12-26)20-6-3-5-19(23)13-20/h3,5-6,13-15,17,21H,4,7-12,16H2,1-2H3.
What are the key properties of [3-[4-(3-chlorophenyl)piperazin-1-yl]piperidin-1-yl]-(1-propan-2-ylpyrazol-4-yl)methanone?
[3-[4-(3-chlorophenyl)piperazin-1-yl]piperidin-1-yl]-(1-propan-2-ylpyrazol-4-yl)methanone has a molecular weight of 415.97 g/mol, XLogP of 3.54, 4 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]-(1-propan-2-ylpyrazol-4-yl)methanone is sourced from PubChem (CID 24793257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).