(1-tert-butyl-5-propan-2-ylpyrazol-3-yl)-[4-(4-ethoxyphenyl)sulfonylpiperazin-1-yl]methanone

C23H34N4O4S — CID 46488961

IUPAC(1-tert-butyl-5-propan-2-ylpyrazol-3-yl)-[4-(4-ethoxyphenyl)sulfonylpiperazin-1-yl]methanone
SMILESCCOc1ccc(S(=O)(=O)N2CCN(C(=O)c3cc(C(C)C)n(C(C)(C)C)n3)CC2)cc1
InChIInChI=1S/C23H34N4O4S/c1-7-31-18-8-10-19(11-9-18)32(29,30)26-14-12-25(13-15-26)22(28)20-16-21(17(2)3)27(24-20)23(4,5)6/h8-11,16-17H,7,12-15H2,1-6H3
InChIKeyPCNXRVMOVZOIQN-UHFFFAOYSA-N
MW462.62 g/mol
LogP3.31
Rot. Bonds6

About (1-tert-butyl-5-propan-2-ylpyrazol-3-yl)-[4-(4-ethoxyphenyl)sulfonylpiperazin-1-yl]methanone

(1-tert-butyl-5-propan-2-ylpyrazol-3-yl)-[4-(4-ethoxyphenyl)sulfonylpiperazin-1-yl]methanone (PubChem CID 46488961) has the molecular formula C23H34N4O4S and a molecular weight of 462.62 g/mol. Its IUPAC name is (1-tert-butyl-5-propan-2-ylpyrazol-3-yl)-[4-(4-ethoxyphenyl)sulfonylpiperazin-1-yl]methanone.

Molecular Properties

Compound Name(1-tert-butyl-5-propan-2-ylpyrazol-3-yl)-[4-(4-ethoxyphenyl)sulfonylpiperazin-1-yl]methanone
PubChem CID46488961
Molecular FormulaC23H34N4O4S
Molecular Weight462.62 g/mol
Exact Mass462.23
IUPAC Name(1-tert-butyl-5-propan-2-ylpyrazol-3-yl)-[4-(4-ethoxyphenyl)sulfonylpiperazin-1-yl]methanone
SMILESCCOc1ccc(S(=O)(=O)N2CCN(C(=O)c3cc(C(C)C)n(C(C)(C)C)n3)CC2)cc1
InChIInChI=1S/C23H34N4O4S/c1-7-31-18-8-10-19(11-9-18)32(29,30)26-14-12-25(13-15-26)22(28)20-16-21(17(2)3)27(24-20)23(4,5)6/h8-11,16-17H,7,12-15H2,1-6H3
InChIKeyPCNXRVMOVZOIQN-UHFFFAOYSA-N
XLogP3.31
TPSA84.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.62
LogP ≤ 53.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

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CID 9496560
(3,4-dichlorophenyl)-[4-(4-ethoxyphenyl)sulfonylpiperazin-1-yl]methanone
CID 26869029
[(2S)-1-[4-(4-ethoxyphenyl)sulfonylpiperazin-1-yl]-1-oxopropan-2-yl]urea
CID 7873367
[4-(4-ethoxyphenyl)sulfonylpiperazin-1-yl]-(3-phenyl-1,2-oxazol-5-yl)methanone
CID 55646296
1-[4-(4-ethoxyphenyl)sulfonylpiperazin-1-yl]propan-1-one
CID 78780224
1-tert-butyl-4-(4-ethoxyphenyl)sulfonylpiperazine
CID 113074890
1-[4-(4-ethoxyphenyl)sulfonylpiperazin-1-yl]-2-ethylbutan-1-one
CID 78780243
[4-(4-ethoxyphenyl)sulfonylpiperazin-1-yl]-(3-methylphenyl)methanone
CID 26869057
(4-ethoxyphenyl)-(4-naphthalen-2-ylsulfonylpiperazin-1-yl)methanone
CID 2673957
(2,6-dimethoxyphenyl)-[4-(4-ethoxyphenyl)sulfonylpiperazin-1-yl]methanone
CID 108567799
4-[4-(4-ethoxyphenyl)sulfonylpiperazine-1-carbonyl]benzonitrile
CID 4820388

Frequently Asked Questions

What is the IUPAC name of (1-tert-butyl-5-propan-2-ylpyrazol-3-yl)-[4-(4-ethoxyphenyl)sulfonylpiperazin-1-yl]methanone?
The IUPAC name of (1-tert-butyl-5-propan-2-ylpyrazol-3-yl)-[4-(4-ethoxyphenyl)sulfonylpiperazin-1-yl]methanone (CID 46488961) is (1-tert-butyl-5-propan-2-ylpyrazol-3-yl)-[4-(4-ethoxyphenyl)sulfonylpiperazin-1-yl]methanone.
What is the SMILES notation for (1-tert-butyl-5-propan-2-ylpyrazol-3-yl)-[4-(4-ethoxyphenyl)sulfonylpiperazin-1-yl]methanone?
The canonical SMILES for (1-tert-butyl-5-propan-2-ylpyrazol-3-yl)-[4-(4-ethoxyphenyl)sulfonylpiperazin-1-yl]methanone is CCOc1ccc(S(=O)(=O)N2CCN(C(=O)c3cc(C(C)C)n(C(C)(C)C)n3)CC2)cc1.
What is the InChIKey of (1-tert-butyl-5-propan-2-ylpyrazol-3-yl)-[4-(4-ethoxyphenyl)sulfonylpiperazin-1-yl]methanone?
The InChIKey is PCNXRVMOVZOIQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H34N4O4S/c1-7-31-18-8-10-19(11-9-18)32(29,30)26-14-12-25(13-15-26)22(28)20-16-21(17(2)3)27(24-20)23(4,5)6/h8-11,16-17H,7,12-15H2,1-6H3.
What are the key properties of (1-tert-butyl-5-propan-2-ylpyrazol-3-yl)-[4-(4-ethoxyphenyl)sulfonylpiperazin-1-yl]methanone?
(1-tert-butyl-5-propan-2-ylpyrazol-3-yl)-[4-(4-ethoxyphenyl)sulfonylpiperazin-1-yl]methanone has a molecular weight of 462.62 g/mol, XLogP of 3.31, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1-tert-butyl-5-propan-2-ylpyrazol-3-yl)-[4-(4-ethoxyphenyl)sulfonylpiperazin-1-yl]methanone is sourced from PubChem (CID 46488961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).