(1-butyl-3-methyl-5-propoxypyrazol-4-yl)-[2-methyl-3-(3-methylbut-2-en-2-yl)-4-methylsulfonylphenyl]methanone

C25H36N2O4S — CID 54341118

IUPAC(1-butyl-3-methyl-5-propoxypyrazol-4-yl)-[2-methyl-3-(3-methylbut-2-en-2-yl)-4-methylsulfonylphenyl]methanone
SMILESCCCCn1nc(C)c(C(=O)c2ccc(S(C)(=O)=O)c(C(C)=C(C)C)c2C)c1OCCC
InChIInChI=1S/C25H36N2O4S/c1-9-11-14-27-25(31-15-10-2)23(19(7)26-27)24(28)20-12-13-21(32(8,29)30)22(18(20)6)17(5)16(3)4/h12-13H,9-11,14-15H2,1-8H3
InChIKeyTZAJDPOTSQUKPA-UHFFFAOYSA-N
MW460.64 g/mol
LogP5.54
Rot. Bonds10

About (1-butyl-3-methyl-5-propoxypyrazol-4-yl)-[2-methyl-3-(3-methylbut-2-en-2-yl)-4-methylsulfonylphenyl]methanone

(1-butyl-3-methyl-5-propoxypyrazol-4-yl)-[2-methyl-3-(3-methylbut-2-en-2-yl)-4-methylsulfonylphenyl]methanone (PubChem CID 54341118) has the molecular formula C25H36N2O4S and a molecular weight of 460.64 g/mol. Its IUPAC name is (1-butyl-3-methyl-5-propoxypyrazol-4-yl)-[2-methyl-3-(3-methylbut-2-en-2-yl)-4-methylsulfonylphenyl]methanone.

Molecular Properties

Compound Name(1-butyl-3-methyl-5-propoxypyrazol-4-yl)-[2-methyl-3-(3-methylbut-2-en-2-yl)-4-methylsulfonylphenyl]methanone
PubChem CID54341118
Molecular FormulaC25H36N2O4S
Molecular Weight460.64 g/mol
Exact Mass460.24
IUPAC Name(1-butyl-3-methyl-5-propoxypyrazol-4-yl)-[2-methyl-3-(3-methylbut-2-en-2-yl)-4-methylsulfonylphenyl]methanone
SMILESCCCCn1nc(C)c(C(=O)c2ccc(S(C)(=O)=O)c(C(C)=C(C)C)c2C)c1OCCC
InChIInChI=1S/C25H36N2O4S/c1-9-11-14-27-25(31-15-10-2)23(19(7)26-27)24(28)20-12-13-21(32(8,29)30)22(18(20)6)17(5)16(3)4/h12-13H,9-11,14-15H2,1-8H3
InChIKeyTZAJDPOTSQUKPA-UHFFFAOYSA-N
XLogP5.54
TPSA78.26 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.64
LogP ≤ 55.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (1-butyl-3-methyl-5-propoxypyrazol-4-yl)-[2-methyl-3-(3-methylbut-2-en-2-yl)-4-methylsulfonylphenyl]methanone?
The IUPAC name of (1-butyl-3-methyl-5-propoxypyrazol-4-yl)-[2-methyl-3-(3-methylbut-2-en-2-yl)-4-methylsulfonylphenyl]methanone (CID 54341118) is (1-butyl-3-methyl-5-propoxypyrazol-4-yl)-[2-methyl-3-(3-methylbut-2-en-2-yl)-4-methylsulfonylphenyl]methanone.
What is the SMILES notation for (1-butyl-3-methyl-5-propoxypyrazol-4-yl)-[2-methyl-3-(3-methylbut-2-en-2-yl)-4-methylsulfonylphenyl]methanone?
The canonical SMILES for (1-butyl-3-methyl-5-propoxypyrazol-4-yl)-[2-methyl-3-(3-methylbut-2-en-2-yl)-4-methylsulfonylphenyl]methanone is CCCCn1nc(C)c(C(=O)c2ccc(S(C)(=O)=O)c(C(C)=C(C)C)c2C)c1OCCC.
What is the InChIKey of (1-butyl-3-methyl-5-propoxypyrazol-4-yl)-[2-methyl-3-(3-methylbut-2-en-2-yl)-4-methylsulfonylphenyl]methanone?
The InChIKey is TZAJDPOTSQUKPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H36N2O4S/c1-9-11-14-27-25(31-15-10-2)23(19(7)26-27)24(28)20-12-13-21(32(8,29)30)22(18(20)6)17(5)16(3)4/h12-13H,9-11,14-15H2,1-8H3.
What are the key properties of (1-butyl-3-methyl-5-propoxypyrazol-4-yl)-[2-methyl-3-(3-methylbut-2-en-2-yl)-4-methylsulfonylphenyl]methanone?
(1-butyl-3-methyl-5-propoxypyrazol-4-yl)-[2-methyl-3-(3-methylbut-2-en-2-yl)-4-methylsulfonylphenyl]methanone has a molecular weight of 460.64 g/mol, XLogP of 5.54, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1-butyl-3-methyl-5-propoxypyrazol-4-yl)-[2-methyl-3-(3-methylbut-2-en-2-yl)-4-methylsulfonylphenyl]methanone is sourced from PubChem (CID 54341118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).