2-[4-[3,5-dimethyl-4-(4-methylphenyl)pyrazol-1-yl]phenyl]ethyl-(4-methylphenyl)sulfonylcarbamic acid

C28H29N3O4S — CID 90764865

IUPAC2-[4-[3,5-dimethyl-4-(4-methylphenyl)pyrazol-1-yl]phenyl]ethyl-(4-methylphenyl)sulfonylcarbamic acid
SMILESCc1ccc(-c2c(C)nn(-c3ccc(CCN(C(=O)O)S(=O)(=O)c4ccc(C)cc4)cc3)c2C)cc1
InChIInChI=1S/C28H29N3O4S/c1-19-5-11-24(12-6-19)27-21(3)29-31(22(27)4)25-13-9-23(10-14-25)17-18-30(28(32)33)36(34,35)26-15-7-20(2)8-16-26/h5-16H,17-18H2,1-4H3,(H,32,33)
InChIKeyCCLZFQPQZJIZPO-UHFFFAOYSA-N
MW503.62 g/mol
LogP5.68
Rot. Bonds7

About 2-[4-[3,5-dimethyl-4-(4-methylphenyl)pyrazol-1-yl]phenyl]ethyl-(4-methylphenyl)sulfonylcarbamic acid

2-[4-[3,5-dimethyl-4-(4-methylphenyl)pyrazol-1-yl]phenyl]ethyl-(4-methylphenyl)sulfonylcarbamic acid (PubChem CID 90764865) has the molecular formula C28H29N3O4S and a molecular weight of 503.62 g/mol. Its IUPAC name is 2-[4-[3,5-dimethyl-4-(4-methylphenyl)pyrazol-1-yl]phenyl]ethyl-(4-methylphenyl)sulfonylcarbamic acid.

Molecular Properties

Compound Name2-[4-[3,5-dimethyl-4-(4-methylphenyl)pyrazol-1-yl]phenyl]ethyl-(4-methylphenyl)sulfonylcarbamic acid
PubChem CID90764865
Molecular FormulaC28H29N3O4S
Molecular Weight503.62 g/mol
Exact Mass503.19
IUPAC Name2-[4-[3,5-dimethyl-4-(4-methylphenyl)pyrazol-1-yl]phenyl]ethyl-(4-methylphenyl)sulfonylcarbamic acid
SMILESCc1ccc(-c2c(C)nn(-c3ccc(CCN(C(=O)O)S(=O)(=O)c4ccc(C)cc4)cc3)c2C)cc1
InChIInChI=1S/C28H29N3O4S/c1-19-5-11-24(12-6-19)27-21(3)29-31(22(27)4)25-13-9-23(10-14-25)17-18-30(28(32)33)36(34,35)26-15-7-20(2)8-16-26/h5-16H,17-18H2,1-4H3,(H,32,33)
InChIKeyCCLZFQPQZJIZPO-UHFFFAOYSA-N
XLogP5.68
TPSA92.50 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500503.62
LogP ≤ 55.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

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1-(3-cyanophenyl)sulfonyl-3-[2-[4-(3,5-dimethyl-4-phenylpyrazol-1-yl)phenyl]ethyl]urea
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Frequently Asked Questions

What is the IUPAC name of 2-[4-[3,5-dimethyl-4-(4-methylphenyl)pyrazol-1-yl]phenyl]ethyl-(4-methylphenyl)sulfonylcarbamic acid?
The IUPAC name of 2-[4-[3,5-dimethyl-4-(4-methylphenyl)pyrazol-1-yl]phenyl]ethyl-(4-methylphenyl)sulfonylcarbamic acid (CID 90764865) is 2-[4-[3,5-dimethyl-4-(4-methylphenyl)pyrazol-1-yl]phenyl]ethyl-(4-methylphenyl)sulfonylcarbamic acid.
What is the SMILES notation for 2-[4-[3,5-dimethyl-4-(4-methylphenyl)pyrazol-1-yl]phenyl]ethyl-(4-methylphenyl)sulfonylcarbamic acid?
The canonical SMILES for 2-[4-[3,5-dimethyl-4-(4-methylphenyl)pyrazol-1-yl]phenyl]ethyl-(4-methylphenyl)sulfonylcarbamic acid is Cc1ccc(-c2c(C)nn(-c3ccc(CCN(C(=O)O)S(=O)(=O)c4ccc(C)cc4)cc3)c2C)cc1.
What is the InChIKey of 2-[4-[3,5-dimethyl-4-(4-methylphenyl)pyrazol-1-yl]phenyl]ethyl-(4-methylphenyl)sulfonylcarbamic acid?
The InChIKey is CCLZFQPQZJIZPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29N3O4S/c1-19-5-11-24(12-6-19)27-21(3)29-31(22(27)4)25-13-9-23(10-14-25)17-18-30(28(32)33)36(34,35)26-15-7-20(2)8-16-26/h5-16H,17-18H2,1-4H3,(H,32,33).
What are the key properties of 2-[4-[3,5-dimethyl-4-(4-methylphenyl)pyrazol-1-yl]phenyl]ethyl-(4-methylphenyl)sulfonylcarbamic acid?
2-[4-[3,5-dimethyl-4-(4-methylphenyl)pyrazol-1-yl]phenyl]ethyl-(4-methylphenyl)sulfonylcarbamic acid has a molecular weight of 503.62 g/mol, XLogP of 5.68, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[3,5-dimethyl-4-(4-methylphenyl)pyrazol-1-yl]phenyl]ethyl-(4-methylphenyl)sulfonylcarbamic acid is sourced from PubChem (CID 90764865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).