2-(4-aminobutyl)-5-methyl-N-[4-(2-sulfamoylphenyl)phenyl]pyrazole-3-carboxamide

C21H25N5O3S — CID 11730277

IUPAC2-(4-aminobutyl)-5-methyl-N-[4-(2-sulfamoylphenyl)phenyl]pyrazole-3-carboxamide
SMILESCc1cc(C(=O)Nc2ccc(-c3ccccc3S(N)(=O)=O)cc2)n(CCCCN)n1
InChIInChI=1S/C21H25N5O3S/c1-15-14-19(26(25-15)13-5-4-12-22)21(27)24-17-10-8-16(9-11-17)18-6-2-3-7-20(18)30(23,28)29/h2-3,6-11,14H,4-5,12-13,22H2,1H3,(H,24,27)(H2,23,28,29)
InChIKeyMEKRDHSNRSMMJK-UHFFFAOYSA-N
MW427.53 g/mol
LogP2.50
Rot. Bonds8

About 2-(4-aminobutyl)-5-methyl-N-[4-(2-sulfamoylphenyl)phenyl]pyrazole-3-carboxamide

2-(4-aminobutyl)-5-methyl-N-[4-(2-sulfamoylphenyl)phenyl]pyrazole-3-carboxamide (PubChem CID 11730277) has the molecular formula C21H25N5O3S and a molecular weight of 427.53 g/mol. Its IUPAC name is 2-(4-aminobutyl)-5-methyl-N-[4-(2-sulfamoylphenyl)phenyl]pyrazole-3-carboxamide.

Molecular Properties

Compound Name2-(4-aminobutyl)-5-methyl-N-[4-(2-sulfamoylphenyl)phenyl]pyrazole-3-carboxamide
PubChem CID11730277
Molecular FormulaC21H25N5O3S
Molecular Weight427.53 g/mol
Exact Mass427.17
IUPAC Name2-(4-aminobutyl)-5-methyl-N-[4-(2-sulfamoylphenyl)phenyl]pyrazole-3-carboxamide
SMILESCc1cc(C(=O)Nc2ccc(-c3ccccc3S(N)(=O)=O)cc2)n(CCCCN)n1
InChIInChI=1S/C21H25N5O3S/c1-15-14-19(26(25-15)13-5-4-12-22)21(27)24-17-10-8-16(9-11-17)18-6-2-3-7-20(18)30(23,28)29/h2-3,6-11,14H,4-5,12-13,22H2,1H3,(H,24,27)(H2,23,28,29)
InChIKeyMEKRDHSNRSMMJK-UHFFFAOYSA-N
XLogP2.50
TPSA133.10 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.53
LogP ≤ 52.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(4-aminobutyl)-5-methyl-N-[4-(2-sulfamoylphenyl)phenyl]pyrazole-3-carboxamide?
The IUPAC name of 2-(4-aminobutyl)-5-methyl-N-[4-(2-sulfamoylphenyl)phenyl]pyrazole-3-carboxamide (CID 11730277) is 2-(4-aminobutyl)-5-methyl-N-[4-(2-sulfamoylphenyl)phenyl]pyrazole-3-carboxamide.
What is the SMILES notation for 2-(4-aminobutyl)-5-methyl-N-[4-(2-sulfamoylphenyl)phenyl]pyrazole-3-carboxamide?
The canonical SMILES for 2-(4-aminobutyl)-5-methyl-N-[4-(2-sulfamoylphenyl)phenyl]pyrazole-3-carboxamide is Cc1cc(C(=O)Nc2ccc(-c3ccccc3S(N)(=O)=O)cc2)n(CCCCN)n1.
What is the InChIKey of 2-(4-aminobutyl)-5-methyl-N-[4-(2-sulfamoylphenyl)phenyl]pyrazole-3-carboxamide?
The InChIKey is MEKRDHSNRSMMJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N5O3S/c1-15-14-19(26(25-15)13-5-4-12-22)21(27)24-17-10-8-16(9-11-17)18-6-2-3-7-20(18)30(23,28)29/h2-3,6-11,14H,4-5,12-13,22H2,1H3,(H,24,27)(H2,23,28,29).
What are the key properties of 2-(4-aminobutyl)-5-methyl-N-[4-(2-sulfamoylphenyl)phenyl]pyrazole-3-carboxamide?
2-(4-aminobutyl)-5-methyl-N-[4-(2-sulfamoylphenyl)phenyl]pyrazole-3-carboxamide has a molecular weight of 427.53 g/mol, XLogP of 2.50, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-aminobutyl)-5-methyl-N-[4-(2-sulfamoylphenyl)phenyl]pyrazole-3-carboxamide is sourced from PubChem (CID 11730277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).