1-[3-(4-chlorophenyl)propyl]-4-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]piperazine

C18H25ClN4O2S — CID 110414132

IUPAC1-[3-(4-chlorophenyl)propyl]-4-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]piperazine
SMILESCc1n[nH]c(C)c1S(=O)(=O)N1CCN(CCCc2ccc(Cl)cc2)CC1
InChIInChI=1S/C18H25ClN4O2S/c1-14-18(15(2)21-20-14)26(24,25)23-12-10-22(11-13-23)9-3-4-16-5-7-17(19)8-6-16/h5-8H,3-4,9-13H2,1-2H3,(H,20,21)
InChIKeyCFHBKNBDVDBZGX-UHFFFAOYSA-N
MW396.94 g/mol
LogP2.62
Rot. Bonds6

About 1-[3-(4-chlorophenyl)propyl]-4-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]piperazine

1-[3-(4-chlorophenyl)propyl]-4-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]piperazine (PubChem CID 110414132) has the molecular formula C18H25ClN4O2S and a molecular weight of 396.94 g/mol. Its IUPAC name is 1-[3-(4-chlorophenyl)propyl]-4-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]piperazine.

Molecular Properties

Compound Name1-[3-(4-chlorophenyl)propyl]-4-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]piperazine
PubChem CID110414132
Molecular FormulaC18H25ClN4O2S
Molecular Weight396.94 g/mol
Exact Mass396.14
IUPAC Name1-[3-(4-chlorophenyl)propyl]-4-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]piperazine
SMILESCc1n[nH]c(C)c1S(=O)(=O)N1CCN(CCCc2ccc(Cl)cc2)CC1
InChIInChI=1S/C18H25ClN4O2S/c1-14-18(15(2)21-20-14)26(24,25)23-12-10-22(11-13-23)9-3-4-16-5-7-17(19)8-6-16/h5-8H,3-4,9-13H2,1-2H3,(H,20,21)
InChIKeyCFHBKNBDVDBZGX-UHFFFAOYSA-N
XLogP2.62
TPSA69.30 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.94
LogP ≤ 52.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-[(4-chlorophenyl)methyl]-1-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]piperidine
CID 86704291
1-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]-4-[3-(3-fluorophenyl)propyl]piperazine
CID 110413563
1-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]-4-[(4-fluorophenyl)methyl]piperazine
CID 110398726
1-(2-chloroethyl)-4-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]-1,4-diazepane
CID 63397082
1-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]-4-methylsulfonylpiperazine
CID 60700150
1-(2,6-dichlorophenyl)-4-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]piperazine
CID 113080467
3,5-dimethyl-4-pyrrolidin-1-ylsulfonyl-1H-pyrazole
CID 4736860
1-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]-4-(2-methoxyethyl)-1,4-diazepane
CID 60960310
4-[(4-chloro-2-fluorophenyl)methyl]-1-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]-4-fluoropiperidine
CID 72550891
2-[4-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]piperazin-1-yl]acetonitrile
CID 28705369
1-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]-4-methyl-1,4-diazepane
CID 16768219
1-[4-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]piperazin-1-yl]-2-(4-fluorophenyl)ethanone
CID 110328664

Frequently Asked Questions

What is the IUPAC name of 1-[3-(4-chlorophenyl)propyl]-4-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]piperazine?
The IUPAC name of 1-[3-(4-chlorophenyl)propyl]-4-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]piperazine (CID 110414132) is 1-[3-(4-chlorophenyl)propyl]-4-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]piperazine.
What is the SMILES notation for 1-[3-(4-chlorophenyl)propyl]-4-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]piperazine?
The canonical SMILES for 1-[3-(4-chlorophenyl)propyl]-4-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]piperazine is Cc1n[nH]c(C)c1S(=O)(=O)N1CCN(CCCc2ccc(Cl)cc2)CC1.
What is the InChIKey of 1-[3-(4-chlorophenyl)propyl]-4-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]piperazine?
The InChIKey is CFHBKNBDVDBZGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25ClN4O2S/c1-14-18(15(2)21-20-14)26(24,25)23-12-10-22(11-13-23)9-3-4-16-5-7-17(19)8-6-16/h5-8H,3-4,9-13H2,1-2H3,(H,20,21).
What are the key properties of 1-[3-(4-chlorophenyl)propyl]-4-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]piperazine?
1-[3-(4-chlorophenyl)propyl]-4-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]piperazine has a molecular weight of 396.94 g/mol, XLogP of 2.62, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(4-chlorophenyl)propyl]-4-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]piperazine is sourced from PubChem (CID 110414132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).