[3-[4-(4-chlorophenyl)piperazin-1-yl]sulfonyl-1-propylpyrazol-4-yl]-(4-methylpiperazin-1-yl)methanone

C22H31ClN6O3S — CID 53336711

IUPAC[3-[4-(4-chlorophenyl)piperazin-1-yl]sulfonyl-1-propylpyrazol-4-yl]-(4-methylpiperazin-1-yl)methanone
SMILESCCCn1cc(C(=O)N2CCN(C)CC2)c(S(=O)(=O)N2CCN(c3ccc(Cl)cc3)CC2)n1
InChIInChI=1S/C22H31ClN6O3S/c1-3-8-28-17-20(22(30)27-11-9-25(2)10-12-27)21(24-28)33(31,32)29-15-13-26(14-16-29)19-6-4-18(23)5-7-19/h4-7,17H,3,8-16H2,1-2H3
InChIKeyMQTVHGZNSWDFOX-UHFFFAOYSA-N
MW495.05 g/mol
LogP1.85
Rot. Bonds6

About [3-[4-(4-chlorophenyl)piperazin-1-yl]sulfonyl-1-propylpyrazol-4-yl]-(4-methylpiperazin-1-yl)methanone

[3-[4-(4-chlorophenyl)piperazin-1-yl]sulfonyl-1-propylpyrazol-4-yl]-(4-methylpiperazin-1-yl)methanone (PubChem CID 53336711) has the molecular formula C22H31ClN6O3S and a molecular weight of 495.05 g/mol. Its IUPAC name is [3-[4-(4-chlorophenyl)piperazin-1-yl]sulfonyl-1-propylpyrazol-4-yl]-(4-methylpiperazin-1-yl)methanone.

Molecular Properties

Compound Name[3-[4-(4-chlorophenyl)piperazin-1-yl]sulfonyl-1-propylpyrazol-4-yl]-(4-methylpiperazin-1-yl)methanone
PubChem CID53336711
Molecular FormulaC22H31ClN6O3S
Molecular Weight495.05 g/mol
Exact Mass494.19
IUPAC Name[3-[4-(4-chlorophenyl)piperazin-1-yl]sulfonyl-1-propylpyrazol-4-yl]-(4-methylpiperazin-1-yl)methanone
SMILESCCCn1cc(C(=O)N2CCN(C)CC2)c(S(=O)(=O)N2CCN(c3ccc(Cl)cc3)CC2)n1
InChIInChI=1S/C22H31ClN6O3S/c1-3-8-28-17-20(22(30)27-11-9-25(2)10-12-27)21(24-28)33(31,32)29-15-13-26(14-16-29)19-6-4-18(23)5-7-19/h4-7,17H,3,8-16H2,1-2H3
InChIKeyMQTVHGZNSWDFOX-UHFFFAOYSA-N
XLogP1.85
TPSA81.99 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.05
LogP ≤ 51.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

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-methylpropyl)-1-propylpyrazole-4-carboxamide
CID 53142824
[3-[4-(3-chlorophenyl)piperazin-1-yl]sulfonyl-1-propylpyrazol-4-yl]-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)methanone
CID 53336632
[3-[4-(4-chlorophenyl)piperazin-1-yl]sulfonyl-1-methylpyrazol-4-yl]-(4-piperidin-1-ylpiperidin-1-yl)methanone
CID 53336663
3-[4-(4-chlorophenyl)piperazin-1-yl]sulfonyl-N,N-diethyl-1-methylpyrazole-4-carboxamide
CID 53336650
[4-(4-chlorophenyl)piperazin-1-yl]-(1-propylpyrazol-3-yl)methanone
CID 95754518
N-butyl-3-[4-(4-chlorophenyl)piperazin-1-yl]sulfonyl-N,1-dimethylpyrazole-4-carboxamide
CID 53336652
3-[4-(4-chlorophenyl)piperazin-1-yl]sulfonyl-1-ethyl-N-(4-fluorophenyl)pyrazole-4-carboxamide
CID 53142711
3-[4-(3-chlorophenyl)piperazin-1-yl]sulfonyl-N-(2-methoxyethyl)-1-propylpyrazole-4-carboxamide
CID 53142803
[3-[4-(3-chlorophenyl)piperazin-1-yl]sulfonyl-1-ethylpyrazol-4-yl]-(4-cyclohexylpiperazin-1-yl)methanone
CID 53336612
1-[3-[4-(2-ethoxyphenyl)piperazin-1-yl]sulfonyl-1-propylpyrazole-4-carbonyl]piperidin-4-one
CID 53336445
[3-[4-(2-chlorophenyl)piperazin-1-yl]sulfonyl-1-ethylpyrazol-4-yl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone
CID 53336532

Frequently Asked Questions

What is the IUPAC name of [3-[4-(4-chlorophenyl)piperazin-1-yl]sulfonyl-1-propylpyrazol-4-yl]-(4-methylpiperazin-1-yl)methanone?
The IUPAC name of [3-[4-(4-chlorophenyl)piperazin-1-yl]sulfonyl-1-propylpyrazol-4-yl]-(4-methylpiperazin-1-yl)methanone (CID 53336711) is [3-[4-(4-chlorophenyl)piperazin-1-yl]sulfonyl-1-propylpyrazol-4-yl]-(4-methylpiperazin-1-yl)methanone.
What is the SMILES notation for [3-[4-(4-chlorophenyl)piperazin-1-yl]sulfonyl-1-propylpyrazol-4-yl]-(4-methylpiperazin-1-yl)methanone?
The canonical SMILES for [3-[4-(4-chlorophenyl)piperazin-1-yl]sulfonyl-1-propylpyrazol-4-yl]-(4-methylpiperazin-1-yl)methanone is CCCn1cc(C(=O)N2CCN(C)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-propylpyrazol-4-yl]-(4-methylpiperazin-1-yl)methanone?
The InChIKey is MQTVHGZNSWDFOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31ClN6O3S/c1-3-8-28-17-20(22(30)27-11-9-25(2)10-12-27)21(24-28)33(31,32)29-15-13-26(14-16-29)19-6-4-18(23)5-7-19/h4-7,17H,3,8-16H2,1-2H3.
What are the key properties of [3-[4-(4-chlorophenyl)piperazin-1-yl]sulfonyl-1-propylpyrazol-4-yl]-(4-methylpiperazin-1-yl)methanone?
[3-[4-(4-chlorophenyl)piperazin-1-yl]sulfonyl-1-propylpyrazol-4-yl]-(4-methylpiperazin-1-yl)methanone has a molecular weight of 495.05 g/mol, XLogP of 1.85, 6 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-propylpyrazol-4-yl]-(4-methylpiperazin-1-yl)methanone is sourced from PubChem (CID 53336711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).