5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methyl-N-[7-(sulfamoylamino)heptyl]pyrazole-3-carboxamide

C24H28Cl3N5O3S — CID 56661776

IUPAC5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methyl-N-[7-(sulfamoylamino)heptyl]pyrazole-3-carboxamide
SMILESCc1c(C(=O)NCCCCCCCNS(N)(=O)=O)nn(-c2ccc(Cl)cc2Cl)c1-c1ccc(Cl)cc1
InChIInChI=1S/C24H28Cl3N5O3S/c1-16-22(24(33)29-13-5-3-2-4-6-14-30-36(28,34)35)31-32(21-12-11-19(26)15-20(21)27)23(16)17-7-9-18(25)10-8-17/h7-12,15,30H,2-6,13-14H2,1H3,(H,29,33)(H2,28,34,35)
InChIKeyYGFOYDBZLKHHSA-UHFFFAOYSA-N
MW572.95 g/mol
LogP5.28
Rot. Bonds12

About 5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methyl-N-[7-(sulfamoylamino)heptyl]pyrazole-3-carboxamide

5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methyl-N-[7-(sulfamoylamino)heptyl]pyrazole-3-carboxamide (PubChem CID 56661776) has the molecular formula C24H28Cl3N5O3S and a molecular weight of 572.95 g/mol. Its IUPAC name is 5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methyl-N-[7-(sulfamoylamino)heptyl]pyrazole-3-carboxamide.

Molecular Properties

Compound Name5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methyl-N-[7-(sulfamoylamino)heptyl]pyrazole-3-carboxamide
PubChem CID56661776
Molecular FormulaC24H28Cl3N5O3S
Molecular Weight572.95 g/mol
Exact Mass571.10
IUPAC Name5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methyl-N-[7-(sulfamoylamino)heptyl]pyrazole-3-carboxamide
SMILESCc1c(C(=O)NCCCCCCCNS(N)(=O)=O)nn(-c2ccc(Cl)cc2Cl)c1-c1ccc(Cl)cc1
InChIInChI=1S/C24H28Cl3N5O3S/c1-16-22(24(33)29-13-5-3-2-4-6-14-30-36(28,34)35)31-32(21-12-11-19(26)15-20(21)27)23(16)17-7-9-18(25)10-8-17/h7-12,15,30H,2-6,13-14H2,1H3,(H,29,33)(H2,28,34,35)
InChIKeyYGFOYDBZLKHHSA-UHFFFAOYSA-N
XLogP5.28
TPSA119.11 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500572.95
LogP ≤ 55.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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 5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methyl-N-[7-(sulfamoylamino)heptyl]pyrazole-3-carboxamide?
The IUPAC name of 5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methyl-N-[7-(sulfamoylamino)heptyl]pyrazole-3-carboxamide (CID 56661776) is 5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methyl-N-[7-(sulfamoylamino)heptyl]pyrazole-3-carboxamide.
What is the SMILES notation for 5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methyl-N-[7-(sulfamoylamino)heptyl]pyrazole-3-carboxamide?
The canonical SMILES for 5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methyl-N-[7-(sulfamoylamino)heptyl]pyrazole-3-carboxamide is Cc1c(C(=O)NCCCCCCCNS(N)(=O)=O)nn(-c2ccc(Cl)cc2Cl)c1-c1ccc(Cl)cc1.
What is the InChIKey of 5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methyl-N-[7-(sulfamoylamino)heptyl]pyrazole-3-carboxamide?
The InChIKey is YGFOYDBZLKHHSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28Cl3N5O3S/c1-16-22(24(33)29-13-5-3-2-4-6-14-30-36(28,34)35)31-32(21-12-11-19(26)15-20(21)27)23(16)17-7-9-18(25)10-8-17/h7-12,15,30H,2-6,13-14H2,1H3,(H,29,33)(H2,28,34,35).
What are the key properties of 5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methyl-N-[7-(sulfamoylamino)heptyl]pyrazole-3-carboxamide?
5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methyl-N-[7-(sulfamoylamino)heptyl]pyrazole-3-carboxamide has a molecular weight of 572.95 g/mol, XLogP of 5.28, 12 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methyl-N-[7-(sulfamoylamino)heptyl]pyrazole-3-carboxamide is sourced from PubChem (CID 56661776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).