[1-(2-chlorophenyl)-5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]pyrazol-3-yl]-[4-[3-(dimethylamino)propyl]piperazin-1-yl]methanone

C30H34ClN5O3S2 — CID 59632922

IUPAC[1-(2-chlorophenyl)-5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]pyrazol-3-yl]-[4-[3-(dimethylamino)propyl]piperazin-1-yl]methanone
SMILESCN(C)CCCN1CCN(C(=O)c2cc(-c3ccc(-c4cccc(S(C)(=O)=O)c4)s3)n(-c3ccccc3Cl)n2)CC1
InChIInChI=1S/C30H34ClN5O3S2/c1-33(2)14-7-15-34-16-18-35(19-17-34)30(37)25-21-27(36(32-25)26-11-5-4-10-24(26)31)29-13-12-28(40-29)22-8-6-9-23(20-22)41(3,38)39/h4-6,8-13,20-21H,7,14-19H2,1-3H3
InChIKeyZIUAPFPMVLRVTP-UHFFFAOYSA-N
MW612.22 g/mol
LogP5.03
Rot. Bonds9

About [1-(2-chlorophenyl)-5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]pyrazol-3-yl]-[4-[3-(dimethylamino)propyl]piperazin-1-yl]methanone

[1-(2-chlorophenyl)-5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]pyrazol-3-yl]-[4-[3-(dimethylamino)propyl]piperazin-1-yl]methanone (PubChem CID 59632922) has the molecular formula C30H34ClN5O3S2 and a molecular weight of 612.22 g/mol. Its IUPAC name is [1-(2-chlorophenyl)-5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]pyrazol-3-yl]-[4-[3-(dimethylamino)propyl]piperazin-1-yl]methanone.

Molecular Properties

Compound Name[1-(2-chlorophenyl)-5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]pyrazol-3-yl]-[4-[3-(dimethylamino)propyl]piperazin-1-yl]methanone
PubChem CID59632922
Molecular FormulaC30H34ClN5O3S2
Molecular Weight612.22 g/mol
Exact Mass611.18
IUPAC Name[1-(2-chlorophenyl)-5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]pyrazol-3-yl]-[4-[3-(dimethylamino)propyl]piperazin-1-yl]methanone
SMILESCN(C)CCCN1CCN(C(=O)c2cc(-c3ccc(-c4cccc(S(C)(=O)=O)c4)s3)n(-c3ccccc3Cl)n2)CC1
InChIInChI=1S/C30H34ClN5O3S2/c1-33(2)14-7-15-34-16-18-35(19-17-34)30(37)25-21-27(36(32-25)26-11-5-4-10-24(26)31)29-13-12-28(40-29)22-8-6-9-23(20-22)41(3,38)39/h4-6,8-13,20-21H,7,14-19H2,1-3H3
InChIKeyZIUAPFPMVLRVTP-UHFFFAOYSA-N
XLogP5.03
TPSA78.75 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500612.22
LogP ≤ 55.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

4-[5-(3-Chlorophenyl)-3-(thiomorpholine-4-carbonyl)pyrazol-1-yl]benzenesulfonamide
CID 155514890
4-[5-(4-Chlorophenyl)-3-(thiomorpholine-4-carbonyl)pyrazol-1-yl]benzenesulfonamide
CID 155555889
[4-(Benzenesulfonyl)piperazin-1-yl]-(1-phenyl-3-thiophen-2-ylpyrazol-5-yl)methanone
CID 16275207
N-[2-(2,6-dichloroanilino)-2-oxoethyl]-N-methyl-1-phenyl-3-thiophen-2-ylpyrazole-5-carboxamide
CID 24981040
1-(2,4-Dichlorophenyl)-4-methyl-5-(5-(4-phenylbut-1-ynyl)thiophen-2-yl)-N-(piperidin-1-yl)-1H-pyrazole-3-carboxamide
CID 25052992
2-(1-(2-chlorophenyl)-5-(4-chlorophenyl)-3-(4-(methylsulfonyl)piperidine-1-carbonyl)-1H-pyrazol-4-yl)acetonitrile
CID 46225237
N-[(Z)-(4-chlorophenyl)methylideneamino]-1-(4-sulfamoylphenyl)-5-thiophen-2-ylpyrazole-3-carboxamide
CID 164627688
{4-[(4-chlorophenyl)sulfonyl]piperazin-1-yl}[3-methyl-1-(2-methylphenyl)-1H-thieno[2,3-c]pyrazol-5-yl]methanone
CID 2024682
N-[2-(2-chloroanilino)-2-oxoethyl]-N-methyl-1-phenyl-3-thiophen-2-ylpyrazole-5-carboxamide
CID 24982273
[4-(2,5-Dimethylphenyl)sulfonylpiperazin-1-yl]-(1-phenyl-3-thiophen-2-ylpyrazol-5-yl)methanone
CID 24687437
[4-(4-Methylphenyl)sulfonylpiperazin-1-yl]-(1-phenyl-3-thiophen-2-ylpyrazol-5-yl)methanone
CID 24687962
N-[2-(4-chloroanilino)-2-oxoethyl]-N-methyl-1-phenyl-3-thiophen-2-ylpyrazole-5-carboxamide
CID 24979140

Frequently Asked Questions

What is the IUPAC name of [1-(2-chlorophenyl)-5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]pyrazol-3-yl]-[4-[3-(dimethylamino)propyl]piperazin-1-yl]methanone?
The IUPAC name of [1-(2-chlorophenyl)-5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]pyrazol-3-yl]-[4-[3-(dimethylamino)propyl]piperazin-1-yl]methanone (CID 59632922) is [1-(2-chlorophenyl)-5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]pyrazol-3-yl]-[4-[3-(dimethylamino)propyl]piperazin-1-yl]methanone.
What is the SMILES notation for [1-(2-chlorophenyl)-5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]pyrazol-3-yl]-[4-[3-(dimethylamino)propyl]piperazin-1-yl]methanone?
The canonical SMILES for [1-(2-chlorophenyl)-5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]pyrazol-3-yl]-[4-[3-(dimethylamino)propyl]piperazin-1-yl]methanone is CN(C)CCCN1CCN(C(=O)c2cc(-c3ccc(-c4cccc(S(C)(=O)=O)c4)s3)n(-c3ccccc3Cl)n2)CC1.
What is the InChIKey of [1-(2-chlorophenyl)-5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]pyrazol-3-yl]-[4-[3-(dimethylamino)propyl]piperazin-1-yl]methanone?
The InChIKey is ZIUAPFPMVLRVTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34ClN5O3S2/c1-33(2)14-7-15-34-16-18-35(19-17-34)30(37)25-21-27(36(32-25)26-11-5-4-10-24(26)31)29-13-12-28(40-29)22-8-6-9-23(20-22)41(3,38)39/h4-6,8-13,20-21H,7,14-19H2,1-3H3.
What are the key properties of [1-(2-chlorophenyl)-5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]pyrazol-3-yl]-[4-[3-(dimethylamino)propyl]piperazin-1-yl]methanone?
[1-(2-chlorophenyl)-5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]pyrazol-3-yl]-[4-[3-(dimethylamino)propyl]piperazin-1-yl]methanone has a molecular weight of 612.22 g/mol, XLogP of 5.03, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(2-chlorophenyl)-5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]pyrazol-3-yl]-[4-[3-(dimethylamino)propyl]piperazin-1-yl]methanone is sourced from PubChem (CID 59632922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).