3-[[4-[2-(benzoylsulfamoyl)phenyl]phenyl]methyl]-5-cyclopropyl-2-ethyl-1,5-dihydropyrazole-4-carboxamide

C29H30N4O4S — CID 67761751

IUPAC3-[[4-[2-(benzoylsulfamoyl)phenyl]phenyl]methyl]-5-cyclopropyl-2-ethyl-1,5-dihydropyrazole-4-carboxamide
SMILESCCN1NC(C2CC2)C(C(N)=O)=C1Cc1ccc(-c2ccccc2S(=O)(=O)NC(=O)c2ccccc2)cc1
InChIInChI=1S/C29H30N4O4S/c1-2-33-24(26(28(30)34)27(31-33)21-16-17-21)18-19-12-14-20(15-13-19)23-10-6-7-11-25(23)38(36,37)32-29(35)22-8-4-3-5-9-22/h3-15,21,27,31H,2,16-18H2,1H3,(H2,30,34)(H,32,35)
InChIKeyVLQJBJHEJKYQQG-UHFFFAOYSA-N
MW530.65 g/mol
LogP3.37
Rot. Bonds9

About 3-[[4-[2-(benzoylsulfamoyl)phenyl]phenyl]methyl]-5-cyclopropyl-2-ethyl-1,5-dihydropyrazole-4-carboxamide

3-[[4-[2-(benzoylsulfamoyl)phenyl]phenyl]methyl]-5-cyclopropyl-2-ethyl-1,5-dihydropyrazole-4-carboxamide (PubChem CID 67761751) has the molecular formula C29H30N4O4S and a molecular weight of 530.65 g/mol. Its IUPAC name is 3-[[4-[2-(benzoylsulfamoyl)phenyl]phenyl]methyl]-5-cyclopropyl-2-ethyl-1,5-dihydropyrazole-4-carboxamide.

Molecular Properties

Compound Name3-[[4-[2-(benzoylsulfamoyl)phenyl]phenyl]methyl]-5-cyclopropyl-2-ethyl-1,5-dihydropyrazole-4-carboxamide
PubChem CID67761751
Molecular FormulaC29H30N4O4S
Molecular Weight530.65 g/mol
Exact Mass530.20
IUPAC Name3-[[4-[2-(benzoylsulfamoyl)phenyl]phenyl]methyl]-5-cyclopropyl-2-ethyl-1,5-dihydropyrazole-4-carboxamide
SMILESCCN1NC(C2CC2)C(C(N)=O)=C1Cc1ccc(-c2ccccc2S(=O)(=O)NC(=O)c2ccccc2)cc1
InChIInChI=1S/C29H30N4O4S/c1-2-33-24(26(28(30)34)27(31-33)21-16-17-21)18-19-12-14-20(15-13-19)23-10-6-7-11-25(23)38(36,37)32-29(35)22-8-4-3-5-9-22/h3-15,21,27,31H,2,16-18H2,1H3,(H2,30,34)(H,32,35)
InChIKeyVLQJBJHEJKYQQG-UHFFFAOYSA-N
XLogP3.37
TPSA121.60 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500530.65
LogP ≤ 53.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[[4-[2-(benzoylsulfamoyl)phenyl]phenyl]methyl]-5-cyclopropyl-2-ethyl-1,5-dihydropyrazole-4-carboxamide?
The IUPAC name of 3-[[4-[2-(benzoylsulfamoyl)phenyl]phenyl]methyl]-5-cyclopropyl-2-ethyl-1,5-dihydropyrazole-4-carboxamide (CID 67761751) is 3-[[4-[2-(benzoylsulfamoyl)phenyl]phenyl]methyl]-5-cyclopropyl-2-ethyl-1,5-dihydropyrazole-4-carboxamide.
What is the SMILES notation for 3-[[4-[2-(benzoylsulfamoyl)phenyl]phenyl]methyl]-5-cyclopropyl-2-ethyl-1,5-dihydropyrazole-4-carboxamide?
The canonical SMILES for 3-[[4-[2-(benzoylsulfamoyl)phenyl]phenyl]methyl]-5-cyclopropyl-2-ethyl-1,5-dihydropyrazole-4-carboxamide is CCN1NC(C2CC2)C(C(N)=O)=C1Cc1ccc(-c2ccccc2S(=O)(=O)NC(=O)c2ccccc2)cc1.
What is the InChIKey of 3-[[4-[2-(benzoylsulfamoyl)phenyl]phenyl]methyl]-5-cyclopropyl-2-ethyl-1,5-dihydropyrazole-4-carboxamide?
The InChIKey is VLQJBJHEJKYQQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30N4O4S/c1-2-33-24(26(28(30)34)27(31-33)21-16-17-21)18-19-12-14-20(15-13-19)23-10-6-7-11-25(23)38(36,37)32-29(35)22-8-4-3-5-9-22/h3-15,21,27,31H,2,16-18H2,1H3,(H2,30,34)(H,32,35).
What are the key properties of 3-[[4-[2-(benzoylsulfamoyl)phenyl]phenyl]methyl]-5-cyclopropyl-2-ethyl-1,5-dihydropyrazole-4-carboxamide?
3-[[4-[2-(benzoylsulfamoyl)phenyl]phenyl]methyl]-5-cyclopropyl-2-ethyl-1,5-dihydropyrazole-4-carboxamide has a molecular weight of 530.65 g/mol, XLogP of 3.37, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[2-(benzoylsulfamoyl)phenyl]phenyl]methyl]-5-cyclopropyl-2-ethyl-1,5-dihydropyrazole-4-carboxamide is sourced from PubChem (CID 67761751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).