[3-(3,4-dichlorophenyl)-1H-pyrazol-5-yl]-[4-(1-ethyl-3-methylpyrazol-4-yl)sulfonylpiperazin-1-yl]methanone

C20H22Cl2N6O3S — CID 19515133

IUPAC[3-(3,4-dichlorophenyl)-1H-pyrazol-5-yl]-[4-(1-ethyl-3-methylpyrazol-4-yl)sulfonylpiperazin-1-yl]methanone
SMILESCCn1cc(S(=O)(=O)N2CCN(C(=O)c3cc(-c4ccc(Cl)c(Cl)c4)n[nH]3)CC2)c(C)n1
InChIInChI=1S/C20H22Cl2N6O3S/c1-3-27-12-19(13(2)25-27)32(30,31)28-8-6-26(7-9-28)20(29)18-11-17(23-24-18)14-4-5-15(21)16(22)10-14/h4-5,10-12H,3,6-9H2,1-2H3,(H,23,24)
InChIKeyRDTZWJOAPQUKLU-UHFFFAOYSA-N
MW497.41 g/mol
LogP3.06
Rot. Bonds5

About [3-(3,4-dichlorophenyl)-1H-pyrazol-5-yl]-[4-(1-ethyl-3-methylpyrazol-4-yl)sulfonylpiperazin-1-yl]methanone

[3-(3,4-dichlorophenyl)-1H-pyrazol-5-yl]-[4-(1-ethyl-3-methylpyrazol-4-yl)sulfonylpiperazin-1-yl]methanone (PubChem CID 19515133) has the molecular formula C20H22Cl2N6O3S and a molecular weight of 497.41 g/mol. Its IUPAC name is [3-(3,4-dichlorophenyl)-1H-pyrazol-5-yl]-[4-(1-ethyl-3-methylpyrazol-4-yl)sulfonylpiperazin-1-yl]methanone.

Molecular Properties

Compound Name[3-(3,4-dichlorophenyl)-1H-pyrazol-5-yl]-[4-(1-ethyl-3-methylpyrazol-4-yl)sulfonylpiperazin-1-yl]methanone
PubChem CID19515133
Molecular FormulaC20H22Cl2N6O3S
Molecular Weight497.41 g/mol
Exact Mass496.09
IUPAC Name[3-(3,4-dichlorophenyl)-1H-pyrazol-5-yl]-[4-(1-ethyl-3-methylpyrazol-4-yl)sulfonylpiperazin-1-yl]methanone
SMILESCCn1cc(S(=O)(=O)N2CCN(C(=O)c3cc(-c4ccc(Cl)c(Cl)c4)n[nH]3)CC2)c(C)n1
InChIInChI=1S/C20H22Cl2N6O3S/c1-3-27-12-19(13(2)25-27)32(30,31)28-8-6-26(7-9-28)20(29)18-11-17(23-24-18)14-4-5-15(21)16(22)10-14/h4-5,10-12H,3,6-9H2,1-2H3,(H,23,24)
InChIKeyRDTZWJOAPQUKLU-UHFFFAOYSA-N
XLogP3.06
TPSA104.19 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.41
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(4-chloro-1H-pyrazol-5-yl)-[4-(1-ethyl-3-methylpyrazol-4-yl)sulfonylpiperazin-1-yl]methanone
CID 19514739
(4-bromo-1H-pyrazol-5-yl)-[4-(1-ethyl-3-methylpyrazol-4-yl)sulfonylpiperazin-1-yl]methanone
CID 19514872
[4-[(1-ethyl-3-methylpyrazol-4-yl)methyl]piperazin-1-yl]-[3-(4-methoxyphenyl)-1H-pyrazol-5-yl]methanone
CID 19514960
(4-ethylpiperazin-1-yl)-[3-(4-methylphenyl)-1H-pyrazol-5-yl]methanone
CID 39854922
[4-(1,5-dimethylpyrazol-4-yl)sulfonylpiperazin-1-yl]-[3-(4-fluorophenyl)-1H-pyrazol-5-yl]methanone
CID 19515203
(4-bromo-1-ethylpyrazol-5-yl)-[4-(1-ethyl-3-methylpyrazol-4-yl)sulfonylpiperazin-1-yl]methanone
CID 19478928
5-[4-[3-(4-fluorophenyl)-1H-pyrazole-5-carbonyl]piperazin-1-yl]sulfonyl-6-methyl-1H-pyrimidine-2,4-dione
CID 20910866
1-(1,3-dimethylpyrazol-4-yl)sulfonyl-4-(1-ethyl-3-methylpyrazol-4-yl)sulfonylpiperazine
CID 17022514
1-(2,5-dimethylphenyl)sulfonyl-4-(1-ethyl-3-methylpyrazol-4-yl)sulfonylpiperazine
CID 17301236
2-[4-(1-ethyl-3-methylpyrazol-4-yl)sulfonylpiperazin-1-yl]-N-(4-methylphenyl)acetamide
CID 17024192
(1,5-dimethyl-4-nitropyrazol-3-yl)-[4-(1-ethyl-3-methylpyrazol-4-yl)sulfonylpiperazin-1-yl]methanone
CID 19279392
[3-(4-methoxy-3-pyrrolidin-1-ylsulfonylphenyl)-1H-pyrazol-5-yl]-(4-methylpiperazin-1-yl)methanone
CID 50751693

Frequently Asked Questions

What is the IUPAC name of [3-(3,4-dichlorophenyl)-1H-pyrazol-5-yl]-[4-(1-ethyl-3-methylpyrazol-4-yl)sulfonylpiperazin-1-yl]methanone?
The IUPAC name of [3-(3,4-dichlorophenyl)-1H-pyrazol-5-yl]-[4-(1-ethyl-3-methylpyrazol-4-yl)sulfonylpiperazin-1-yl]methanone (CID 19515133) is [3-(3,4-dichlorophenyl)-1H-pyrazol-5-yl]-[4-(1-ethyl-3-methylpyrazol-4-yl)sulfonylpiperazin-1-yl]methanone.
What is the SMILES notation for [3-(3,4-dichlorophenyl)-1H-pyrazol-5-yl]-[4-(1-ethyl-3-methylpyrazol-4-yl)sulfonylpiperazin-1-yl]methanone?
The canonical SMILES for [3-(3,4-dichlorophenyl)-1H-pyrazol-5-yl]-[4-(1-ethyl-3-methylpyrazol-4-yl)sulfonylpiperazin-1-yl]methanone is CCn1cc(S(=O)(=O)N2CCN(C(=O)c3cc(-c4ccc(Cl)c(Cl)c4)n[nH]3)CC2)c(C)n1.
What is the InChIKey of [3-(3,4-dichlorophenyl)-1H-pyrazol-5-yl]-[4-(1-ethyl-3-methylpyrazol-4-yl)sulfonylpiperazin-1-yl]methanone?
The InChIKey is RDTZWJOAPQUKLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22Cl2N6O3S/c1-3-27-12-19(13(2)25-27)32(30,31)28-8-6-26(7-9-28)20(29)18-11-17(23-24-18)14-4-5-15(21)16(22)10-14/h4-5,10-12H,3,6-9H2,1-2H3,(H,23,24).
What are the key properties of [3-(3,4-dichlorophenyl)-1H-pyrazol-5-yl]-[4-(1-ethyl-3-methylpyrazol-4-yl)sulfonylpiperazin-1-yl]methanone?
[3-(3,4-dichlorophenyl)-1H-pyrazol-5-yl]-[4-(1-ethyl-3-methylpyrazol-4-yl)sulfonylpiperazin-1-yl]methanone has a molecular weight of 497.41 g/mol, XLogP of 3.06, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(3,4-dichlorophenyl)-1H-pyrazol-5-yl]-[4-(1-ethyl-3-methylpyrazol-4-yl)sulfonylpiperazin-1-yl]methanone is sourced from PubChem (CID 19515133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).