[3-[4-(4-chlorophenyl)piperazin-1-yl]sulfonyl-1-methylpyrazol-4-yl]-(4-piperidin-1-ylpiperidin-1-yl)methanone

C25H35ClN6O3S — CID 53336663

IUPAC[3-[4-(4-chlorophenyl)piperazin-1-yl]sulfonyl-1-methylpyrazol-4-yl]-(4-piperidin-1-ylpiperidin-1-yl)methanone
SMILESCn1cc(C(=O)N2CCC(N3CCCCC3)CC2)c(S(=O)(=O)N2CCN(c3ccc(Cl)cc3)CC2)n1
InChIInChI=1S/C25H35ClN6O3S/c1-28-19-23(25(33)31-13-9-22(10-14-31)29-11-3-2-4-12-29)24(27-28)36(34,35)32-17-15-30(16-18-32)21-7-5-20(26)6-8-21/h5-8,19,22H,2-4,9-18H2,1H3
InChIKeyGQIJSIJBLPPXKE-UHFFFAOYSA-N
MW535.11 g/mol
LogP2.67
Rot. Bonds5

About [3-[4-(4-chlorophenyl)piperazin-1-yl]sulfonyl-1-methylpyrazol-4-yl]-(4-piperidin-1-ylpiperidin-1-yl)methanone

[3-[4-(4-chlorophenyl)piperazin-1-yl]sulfonyl-1-methylpyrazol-4-yl]-(4-piperidin-1-ylpiperidin-1-yl)methanone (PubChem CID 53336663) has the molecular formula C25H35ClN6O3S and a molecular weight of 535.11 g/mol. Its IUPAC name is [3-[4-(4-chlorophenyl)piperazin-1-yl]sulfonyl-1-methylpyrazol-4-yl]-(4-piperidin-1-ylpiperidin-1-yl)methanone.

Molecular Properties

Compound Name[3-[4-(4-chlorophenyl)piperazin-1-yl]sulfonyl-1-methylpyrazol-4-yl]-(4-piperidin-1-ylpiperidin-1-yl)methanone
PubChem CID53336663
Molecular FormulaC25H35ClN6O3S
Molecular Weight535.11 g/mol
Exact Mass534.22
IUPAC Name[3-[4-(4-chlorophenyl)piperazin-1-yl]sulfonyl-1-methylpyrazol-4-yl]-(4-piperidin-1-ylpiperidin-1-yl)methanone
SMILESCn1cc(C(=O)N2CCC(N3CCCCC3)CC2)c(S(=O)(=O)N2CCN(c3ccc(Cl)cc3)CC2)n1
InChIInChI=1S/C25H35ClN6O3S/c1-28-19-23(25(33)31-13-9-22(10-14-31)29-11-3-2-4-12-29)24(27-28)36(34,35)32-17-15-30(16-18-32)21-7-5-20(26)6-8-21/h5-8,19,22H,2-4,9-18H2,1H3
InChIKeyGQIJSIJBLPPXKE-UHFFFAOYSA-N
XLogP2.67
TPSA81.99 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500535.11
LogP ≤ 52.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

3-[4-(4-chlorophenyl)piperazin-1-yl]sulfonyl-N,N-diethyl-1-methylpyrazole-4-carboxamide
CID 53336650
[3-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]sulfonyl-1-methylpyrazol-4-yl]-pyrrolidin-1-ylmethanone
CID 53336733
[3-[4-(4-chlorophenyl)piperazin-1-yl]sulfonyl-1-propylpyrazol-4-yl]-(4-methylpiperazin-1-yl)methanone
CID 53336711
[3-[4-(3-chlorophenyl)piperazin-1-yl]sulfonyl-1-ethylpyrazol-4-yl]-(4-cyclohexylpiperazin-1-yl)methanone
CID 53336612
(4-benzylpiperidin-1-yl)-[3-[4-(2-chlorophenyl)piperazin-1-yl]sulfonyl-1-methylpyrazol-4-yl]methanone
CID 53336468
1-[3-[4-(4-chlorophenyl)piperazin-1-yl]sulfonyl-1-propylpyrazole-4-carbonyl]piperidin-4-one
CID 53336715
3-[4-(4-chlorophenyl)piperazin-1-yl]sulfonyl-N-[2-(dimethylamino)ethyl]-1-methylpyrazole-4-carboxamide
CID 53142817
3-[4-(4-chlorophenyl)piperazin-1-yl]sulfonyl-1-methyl-N-(oxolan-2-ylmethyl)pyrazole-4-carboxamide
CID 53142821
N-butyl-3-[4-(4-chlorophenyl)piperazin-1-yl]sulfonyl-N,1-dimethylpyrazole-4-carboxamide
CID 53336652
[3-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]sulfonyl-1-methylpyrazol-4-yl]-thiomorpholin-4-ylmethanone
CID 53336744
N-[(4-chlorophenyl)methyl]-1-methyl-3-piperidin-1-ylsulfonylpyrazole-4-carboxamide
CID 53142858
[4-(azepan-1-yl)piperidin-1-yl]-(2,3,4-trifluorophenyl)methanone
CID 110667097

Frequently Asked Questions

What is the IUPAC name of [3-[4-(4-chlorophenyl)piperazin-1-yl]sulfonyl-1-methylpyrazol-4-yl]-(4-piperidin-1-ylpiperidin-1-yl)methanone?
The IUPAC name of [3-[4-(4-chlorophenyl)piperazin-1-yl]sulfonyl-1-methylpyrazol-4-yl]-(4-piperidin-1-ylpiperidin-1-yl)methanone (CID 53336663) is [3-[4-(4-chlorophenyl)piperazin-1-yl]sulfonyl-1-methylpyrazol-4-yl]-(4-piperidin-1-ylpiperidin-1-yl)methanone.
What is the SMILES notation for [3-[4-(4-chlorophenyl)piperazin-1-yl]sulfonyl-1-methylpyrazol-4-yl]-(4-piperidin-1-ylpiperidin-1-yl)methanone?
The canonical SMILES for [3-[4-(4-chlorophenyl)piperazin-1-yl]sulfonyl-1-methylpyrazol-4-yl]-(4-piperidin-1-ylpiperidin-1-yl)methanone is Cn1cc(C(=O)N2CCC(N3CCCCC3)CC2)c(S(=O)(=O)N2CCN(c3ccc(Cl)cc3)CC2)n1.
What is the InChIKey of [3-[4-(4-chlorophenyl)piperazin-1-yl]sulfonyl-1-methylpyrazol-4-yl]-(4-piperidin-1-ylpiperidin-1-yl)methanone?
The InChIKey is GQIJSIJBLPPXKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H35ClN6O3S/c1-28-19-23(25(33)31-13-9-22(10-14-31)29-11-3-2-4-12-29)24(27-28)36(34,35)32-17-15-30(16-18-32)21-7-5-20(26)6-8-21/h5-8,19,22H,2-4,9-18H2,1H3.
What are the key properties of [3-[4-(4-chlorophenyl)piperazin-1-yl]sulfonyl-1-methylpyrazol-4-yl]-(4-piperidin-1-ylpiperidin-1-yl)methanone?
[3-[4-(4-chlorophenyl)piperazin-1-yl]sulfonyl-1-methylpyrazol-4-yl]-(4-piperidin-1-ylpiperidin-1-yl)methanone has a molecular weight of 535.11 g/mol, XLogP of 2.67, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[4-(4-chlorophenyl)piperazin-1-yl]sulfonyl-1-methylpyrazol-4-yl]-(4-piperidin-1-ylpiperidin-1-yl)methanone is sourced from PubChem (CID 53336663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).