3-[4-(3-chlorophenyl)piperazin-1-yl]sulfonyl-N-(oxolan-2-ylmethyl)-1-propylpyrazole-4-carboxamide

C22H30ClN5O4S — CID 53142808

IUPAC3-[4-(3-chlorophenyl)piperazin-1-yl]sulfonyl-N-(oxolan-2-ylmethyl)-1-propylpyrazole-4-carboxamide
SMILESCCCn1cc(C(=O)NCC2CCCO2)c(S(=O)(=O)N2CCN(c3cccc(Cl)c3)CC2)n1
InChIInChI=1S/C22H30ClN5O4S/c1-2-8-27-16-20(21(29)24-15-19-7-4-13-32-19)22(25-27)33(30,31)28-11-9-26(10-12-28)18-6-3-5-17(23)14-18/h3,5-6,14,16,19H,2,4,7-13,15H2,1H3,(H,24,29)
InChIKeyIXOCPWZFLPXHKS-UHFFFAOYSA-N
MW496.03 g/mol
LogP2.37
Rot. Bonds8

About 3-[4-(3-chlorophenyl)piperazin-1-yl]sulfonyl-N-(oxolan-2-ylmethyl)-1-propylpyrazole-4-carboxamide

3-[4-(3-chlorophenyl)piperazin-1-yl]sulfonyl-N-(oxolan-2-ylmethyl)-1-propylpyrazole-4-carboxamide (PubChem CID 53142808) has the molecular formula C22H30ClN5O4S and a molecular weight of 496.03 g/mol. Its IUPAC name is 3-[4-(3-chlorophenyl)piperazin-1-yl]sulfonyl-N-(oxolan-2-ylmethyl)-1-propylpyrazole-4-carboxamide.

Molecular Properties

Compound Name3-[4-(3-chlorophenyl)piperazin-1-yl]sulfonyl-N-(oxolan-2-ylmethyl)-1-propylpyrazole-4-carboxamide
PubChem CID53142808
Molecular FormulaC22H30ClN5O4S
Molecular Weight496.03 g/mol
Exact Mass495.17
IUPAC Name3-[4-(3-chlorophenyl)piperazin-1-yl]sulfonyl-N-(oxolan-2-ylmethyl)-1-propylpyrazole-4-carboxamide
SMILESCCCn1cc(C(=O)NCC2CCCO2)c(S(=O)(=O)N2CCN(c3cccc(Cl)c3)CC2)n1
InChIInChI=1S/C22H30ClN5O4S/c1-2-8-27-16-20(21(29)24-15-19-7-4-13-32-19)22(25-27)33(30,31)28-11-9-26(10-12-28)18-6-3-5-17(23)14-18/h3,5-6,14,16,19H,2,4,7-13,15H2,1H3,(H,24,29)
InChIKeyIXOCPWZFLPXHKS-UHFFFAOYSA-N
XLogP2.37
TPSA96.77 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.03
LogP ≤ 52.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

3-[4-(4-chlorophenyl)piperazin-1-yl]sulfonyl-1-methyl-N-(oxolan-2-ylmethyl)pyrazole-4-carboxamide
CID 53142821
3-[4-(3-chlorophenyl)piperazin-1-yl]sulfonyl-N-(2-methoxyethyl)-1-propylpyrazole-4-carboxamide
CID 53142803
[2-oxo-2-[[(2R)-oxolan-2-yl]methylamino]ethyl] 3-[4-(3-chlorophenyl)piperazin-1-yl]sulfonyl-4-methoxybenzoate
CID 98395159
[3-[4-(3-chlorophenyl)piperazin-1-yl]sulfonyl-1-ethylpyrazol-4-yl]-(4-cyclohexylpiperazin-1-yl)methanone
CID 53336612
1-(3-chlorophenyl)-N-[[(2S)-oxolan-2-yl]methyl]pyrazole-3-carboxamide
CID 94676392
[3-[4-(4-chlorophenyl)piperazin-1-yl]sulfonyl-1-propylpyrazol-4-yl]-(4-methylpiperazin-1-yl)methanone
CID 53336711
1-[4-(3-chlorophenyl)piperazine-1-carbonyl]-N-(oxolan-2-ylmethyl)cyclopropane-1-carboxamide
CID 108973265
1-[4-(3-chlorophenyl)piperazin-1-yl]-2-(oxolan-2-ylmethylamino)ethanone
CID 108994268
5-(azepan-1-ylsulfonyl)-2-methyl-N-(oxolan-2-ylmethyl)benzamide
CID 43882539
2,4-dichloro-N-[[(2S)-oxolan-2-yl]methyl]-5-pyrrolidin-1-ylsulfonylbenzamide
CID 1091764
4-[4-(3-chlorophenyl)piperazine-1-carbonyl]-N-(oxolan-2-ylmethyl)benzenesulfonamide
CID 2948676
2-[6-[4-(3-chlorophenyl)piperazin-1-yl]pyridazin-3-yl]sulfanyl-N-(oxolan-2-ylmethyl)acetamide
CID 53109026

Frequently Asked Questions

What is the IUPAC name of 3-[4-(3-chlorophenyl)piperazin-1-yl]sulfonyl-N-(oxolan-2-ylmethyl)-1-propylpyrazole-4-carboxamide?
The IUPAC name of 3-[4-(3-chlorophenyl)piperazin-1-yl]sulfonyl-N-(oxolan-2-ylmethyl)-1-propylpyrazole-4-carboxamide (CID 53142808) is 3-[4-(3-chlorophenyl)piperazin-1-yl]sulfonyl-N-(oxolan-2-ylmethyl)-1-propylpyrazole-4-carboxamide.
What is the SMILES notation for 3-[4-(3-chlorophenyl)piperazin-1-yl]sulfonyl-N-(oxolan-2-ylmethyl)-1-propylpyrazole-4-carboxamide?
The canonical SMILES for 3-[4-(3-chlorophenyl)piperazin-1-yl]sulfonyl-N-(oxolan-2-ylmethyl)-1-propylpyrazole-4-carboxamide is CCCn1cc(C(=O)NCC2CCCO2)c(S(=O)(=O)N2CCN(c3cccc(Cl)c3)CC2)n1.
What is the InChIKey of 3-[4-(3-chlorophenyl)piperazin-1-yl]sulfonyl-N-(oxolan-2-ylmethyl)-1-propylpyrazole-4-carboxamide?
The InChIKey is IXOCPWZFLPXHKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30ClN5O4S/c1-2-8-27-16-20(21(29)24-15-19-7-4-13-32-19)22(25-27)33(30,31)28-11-9-26(10-12-28)18-6-3-5-17(23)14-18/h3,5-6,14,16,19H,2,4,7-13,15H2,1H3,(H,24,29).
What are the key properties of 3-[4-(3-chlorophenyl)piperazin-1-yl]sulfonyl-N-(oxolan-2-ylmethyl)-1-propylpyrazole-4-carboxamide?
3-[4-(3-chlorophenyl)piperazin-1-yl]sulfonyl-N-(oxolan-2-ylmethyl)-1-propylpyrazole-4-carboxamide has a molecular weight of 496.03 g/mol, XLogP of 2.37, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(3-chlorophenyl)piperazin-1-yl]sulfonyl-N-(oxolan-2-ylmethyl)-1-propylpyrazole-4-carboxamide is sourced from PubChem (CID 53142808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).