1-[3-(3,4-dimethoxyphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-[4-(2,3,4,5,6-pentamethylphenyl)sulfonylpiperazin-1-yl]ethanone

C32H40N4O5S2 — CID 166187201

IUPAC1-[3-(3,4-dimethoxyphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-[4-(2,3,4,5,6-pentamethylphenyl)sulfonylpiperazin-1-yl]ethanone
SMILESCOc1ccc(C2CC(c3cccs3)=NN2C(=O)CN2CCN(S(=O)(=O)c3c(C)c(C)c(C)c(C)c3C)CC2)cc1OC
InChIInChI=1S/C32H40N4O5S2/c1-20-21(2)23(4)32(24(5)22(20)3)43(38,39)35-14-12-34(13-15-35)19-31(37)36-27(18-26(33-36)30-9-8-16-42-30)25-10-11-28(40-6)29(17-25)41-7/h8-11,16-17,27H,12-15,18-19H2,1-7H3
InChIKeySVPOMMWVUKVQGT-UHFFFAOYSA-N
MW624.83 g/mol
LogP4.99
Rot. Bonds8

About 1-[3-(3,4-dimethoxyphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-[4-(2,3,4,5,6-pentamethylphenyl)sulfonylpiperazin-1-yl]ethanone

1-[3-(3,4-dimethoxyphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-[4-(2,3,4,5,6-pentamethylphenyl)sulfonylpiperazin-1-yl]ethanone (PubChem CID 166187201) has the molecular formula C32H40N4O5S2 and a molecular weight of 624.83 g/mol. Its IUPAC name is 1-[3-(3,4-dimethoxyphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-[4-(2,3,4,5,6-pentamethylphenyl)sulfonylpiperazin-1-yl]ethanone.

Molecular Properties

Compound Name1-[3-(3,4-dimethoxyphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-[4-(2,3,4,5,6-pentamethylphenyl)sulfonylpiperazin-1-yl]ethanone
PubChem CID166187201
Molecular FormulaC32H40N4O5S2
Molecular Weight624.83 g/mol
Exact Mass624.24
IUPAC Name1-[3-(3,4-dimethoxyphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-[4-(2,3,4,5,6-pentamethylphenyl)sulfonylpiperazin-1-yl]ethanone
SMILESCOc1ccc(C2CC(c3cccs3)=NN2C(=O)CN2CCN(S(=O)(=O)c3c(C)c(C)c(C)c(C)c3C)CC2)cc1OC
InChIInChI=1S/C32H40N4O5S2/c1-20-21(2)23(4)32(24(5)22(20)3)43(38,39)35-14-12-34(13-15-35)19-31(37)36-27(18-26(33-36)30-9-8-16-42-30)25-10-11-28(40-6)29(17-25)41-7/h8-11,16-17,27H,12-15,18-19H2,1-7H3
InChIKeySVPOMMWVUKVQGT-UHFFFAOYSA-N
XLogP4.99
TPSA91.75 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500624.83
LogP ≤ 54.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

1-[(3S)-3-(3,4-dimethoxyphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-morpholin-4-ylethanone
CID 31339043
[2-[(3S)-3-(3,4-dimethoxyphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl] cyclopropanecarboxylate
CID 7873201
2-[[2-[(3S)-3-(3,4-dimethoxyphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]amino]-N-methylacetamide
CID 8772272
4,5-dichloro-2-[2-[(3R)-3-(3,4-dimethoxyphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]pyridazin-3-one
CID 41166526
4,5-dichloro-2-[2-[3-(3,4-dimethoxyphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]pyridazin-3-one
CID 3971607
[(3R)-3-(3,4-dimethoxyphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-phenylmethanone
CID 1293286
N-[2-[(3S)-3-(3,4-dimethoxyphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-2-methoxy-N-methylacetamide
CID 93131138
1-[(3R)-3-(3,4-dimethoxyphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-(4-methylpiperidin-1-ium-1-yl)ethanone
CID 8543490
2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-1-[3-(3,4-dimethoxyphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]ethanone
CID 4038166
1-[3-(4-methoxyphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-piperidin-1-ylethanone
CID 2953411
2-(4-acetylanilino)-1-[(3S)-3-(3,4-dimethoxyphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]ethanone
CID 25385444
2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-1-[(3R)-3-(3,4-dimethoxyphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]ethanone
CID 25351290

Frequently Asked Questions

What is the IUPAC name of 1-[3-(3,4-dimethoxyphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-[4-(2,3,4,5,6-pentamethylphenyl)sulfonylpiperazin-1-yl]ethanone?
The IUPAC name of 1-[3-(3,4-dimethoxyphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-[4-(2,3,4,5,6-pentamethylphenyl)sulfonylpiperazin-1-yl]ethanone (CID 166187201) is 1-[3-(3,4-dimethoxyphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-[4-(2,3,4,5,6-pentamethylphenyl)sulfonylpiperazin-1-yl]ethanone.
What is the SMILES notation for 1-[3-(3,4-dimethoxyphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-[4-(2,3,4,5,6-pentamethylphenyl)sulfonylpiperazin-1-yl]ethanone?
The canonical SMILES for 1-[3-(3,4-dimethoxyphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-[4-(2,3,4,5,6-pentamethylphenyl)sulfonylpiperazin-1-yl]ethanone is COc1ccc(C2CC(c3cccs3)=NN2C(=O)CN2CCN(S(=O)(=O)c3c(C)c(C)c(C)c(C)c3C)CC2)cc1OC.
What is the InChIKey of 1-[3-(3,4-dimethoxyphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-[4-(2,3,4,5,6-pentamethylphenyl)sulfonylpiperazin-1-yl]ethanone?
The InChIKey is SVPOMMWVUKVQGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H40N4O5S2/c1-20-21(2)23(4)32(24(5)22(20)3)43(38,39)35-14-12-34(13-15-35)19-31(37)36-27(18-26(33-36)30-9-8-16-42-30)25-10-11-28(40-6)29(17-25)41-7/h8-11,16-17,27H,12-15,18-19H2,1-7H3.
What are the key properties of 1-[3-(3,4-dimethoxyphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-[4-(2,3,4,5,6-pentamethylphenyl)sulfonylpiperazin-1-yl]ethanone?
1-[3-(3,4-dimethoxyphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-[4-(2,3,4,5,6-pentamethylphenyl)sulfonylpiperazin-1-yl]ethanone has a molecular weight of 624.83 g/mol, XLogP of 4.99, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(3,4-dimethoxyphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-[4-(2,3,4,5,6-pentamethylphenyl)sulfonylpiperazin-1-yl]ethanone is sourced from PubChem (CID 166187201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).