5-(4-chlorophenyl)-4-methyl-1-(3-sulfamoylphenyl)-N-[3-(2H-tetrazol-5-yl)propyl]pyrazole-3-carboxamide

C21H21ClN8O3S — CID 91066443

IUPAC5-(4-chlorophenyl)-4-methyl-1-(3-sulfamoylphenyl)-N-[3-(2H-tetrazol-5-yl)propyl]pyrazole-3-carboxamide
SMILESCc1c(C(=O)NCCCc2nn[nH]n2)nn(-c2cccc(S(N)(=O)=O)c2)c1-c1ccc(Cl)cc1
InChIInChI=1S/C21H21ClN8O3S/c1-13-19(21(31)24-11-3-6-18-25-28-29-26-18)27-30(20(13)14-7-9-15(22)10-8-14)16-4-2-5-17(12-16)34(23,32)33/h2,4-5,7-10,12H,3,6,11H2,1H3,(H,24,31)(H2,23,32,33)(H,25,26,28,29)
InChIKeyNIIVPAITCRAURT-UHFFFAOYSA-N
MW500.97 g/mol
LogP2.02
Rot. Bonds8

About 5-(4-chlorophenyl)-4-methyl-1-(3-sulfamoylphenyl)-N-[3-(2H-tetrazol-5-yl)propyl]pyrazole-3-carboxamide

5-(4-chlorophenyl)-4-methyl-1-(3-sulfamoylphenyl)-N-[3-(2H-tetrazol-5-yl)propyl]pyrazole-3-carboxamide (PubChem CID 91066443) has the molecular formula C21H21ClN8O3S and a molecular weight of 500.97 g/mol. Its IUPAC name is 5-(4-chlorophenyl)-4-methyl-1-(3-sulfamoylphenyl)-N-[3-(2H-tetrazol-5-yl)propyl]pyrazole-3-carboxamide.

Molecular Properties

Compound Name5-(4-chlorophenyl)-4-methyl-1-(3-sulfamoylphenyl)-N-[3-(2H-tetrazol-5-yl)propyl]pyrazole-3-carboxamide
PubChem CID91066443
Molecular FormulaC21H21ClN8O3S
Molecular Weight500.97 g/mol
Exact Mass500.11
IUPAC Name5-(4-chlorophenyl)-4-methyl-1-(3-sulfamoylphenyl)-N-[3-(2H-tetrazol-5-yl)propyl]pyrazole-3-carboxamide
SMILESCc1c(C(=O)NCCCc2nn[nH]n2)nn(-c2cccc(S(N)(=O)=O)c2)c1-c1ccc(Cl)cc1
InChIInChI=1S/C21H21ClN8O3S/c1-13-19(21(31)24-11-3-6-18-25-28-29-26-18)27-30(20(13)14-7-9-15(22)10-8-14)16-4-2-5-17(12-16)34(23,32)33/h2,4-5,7-10,12H,3,6,11H2,1H3,(H,24,31)(H2,23,32,33)(H,25,26,28,29)
InChIKeyNIIVPAITCRAURT-UHFFFAOYSA-N
XLogP2.02
TPSA161.54 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.97
LogP ≤ 52.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

5-(4-chlorophenyl)-4-methyl-1-(4-propoxyphenyl)-N-[3-(2H-tetrazol-5-yl)propyl]pyrazole-3-carboxamide
CID 12002628
1-(2,4-dimethylphenyl)-4-methyl-5-(4-methylphenyl)-N-[3-(2H-tetrazol-5-yl)propyl]pyrazole-3-carboxamide
CID 143368612
N-[3-(2-adamantyl)propyl]-5-(4-chlorophenyl)-1-(3,5-dichlorophenyl)-4-methylpyrazole-3-carboxamide
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N-butyl-5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazole-3-carboxamide
CID 11102177
5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-N-(3-hydroxypropyl)-4-methylpyrazole-3-carboxamide
CID 10884669
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CID 163427608
5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-N-hexadecyl-4-methylpyrazole-3-carboxamide
CID 44588401
ethyl 4-[[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazole-3-carbonyl]amino]butanoate
CID 24748275
5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-N-[3-(diethylamino)propyl]-4-methylpyrazole-3-carboxamide
CID 129010774
5-(4-chlorophenyl)-4-methyl-1-phenyl-N-piperidin-1-ylpyrazole-3-carboxamide
CID 86271988
N-(aminomethyl)-5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazole-3-carboxamide
CID 69235606
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Frequently Asked Questions

What is the IUPAC name of 5-(4-chlorophenyl)-4-methyl-1-(3-sulfamoylphenyl)-N-[3-(2H-tetrazol-5-yl)propyl]pyrazole-3-carboxamide?
The IUPAC name of 5-(4-chlorophenyl)-4-methyl-1-(3-sulfamoylphenyl)-N-[3-(2H-tetrazol-5-yl)propyl]pyrazole-3-carboxamide (CID 91066443) is 5-(4-chlorophenyl)-4-methyl-1-(3-sulfamoylphenyl)-N-[3-(2H-tetrazol-5-yl)propyl]pyrazole-3-carboxamide.
What is the SMILES notation for 5-(4-chlorophenyl)-4-methyl-1-(3-sulfamoylphenyl)-N-[3-(2H-tetrazol-5-yl)propyl]pyrazole-3-carboxamide?
The canonical SMILES for 5-(4-chlorophenyl)-4-methyl-1-(3-sulfamoylphenyl)-N-[3-(2H-tetrazol-5-yl)propyl]pyrazole-3-carboxamide is Cc1c(C(=O)NCCCc2nn[nH]n2)nn(-c2cccc(S(N)(=O)=O)c2)c1-c1ccc(Cl)cc1.
What is the InChIKey of 5-(4-chlorophenyl)-4-methyl-1-(3-sulfamoylphenyl)-N-[3-(2H-tetrazol-5-yl)propyl]pyrazole-3-carboxamide?
The InChIKey is NIIVPAITCRAURT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21ClN8O3S/c1-13-19(21(31)24-11-3-6-18-25-28-29-26-18)27-30(20(13)14-7-9-15(22)10-8-14)16-4-2-5-17(12-16)34(23,32)33/h2,4-5,7-10,12H,3,6,11H2,1H3,(H,24,31)(H2,23,32,33)(H,25,26,28,29).
What are the key properties of 5-(4-chlorophenyl)-4-methyl-1-(3-sulfamoylphenyl)-N-[3-(2H-tetrazol-5-yl)propyl]pyrazole-3-carboxamide?
5-(4-chlorophenyl)-4-methyl-1-(3-sulfamoylphenyl)-N-[3-(2H-tetrazol-5-yl)propyl]pyrazole-3-carboxamide has a molecular weight of 500.97 g/mol, XLogP of 2.02, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-chlorophenyl)-4-methyl-1-(3-sulfamoylphenyl)-N-[3-(2H-tetrazol-5-yl)propyl]pyrazole-3-carboxamide is sourced from PubChem (CID 91066443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).