N-(azepan-1-yl)-5-(5-chlorothiophen-2-yl)-1-(2,4-dichlorophenyl)-4-methylpyrazole-3-carboxamide

C21H21Cl3N4OS — CID 11591162

IUPACN-(azepan-1-yl)-5-(5-chlorothiophen-2-yl)-1-(2,4-dichlorophenyl)-4-methylpyrazole-3-carboxamide
SMILESCc1c(C(=O)NN2CCCCCC2)nn(-c2ccc(Cl)cc2Cl)c1-c1ccc(Cl)s1
InChIInChI=1S/C21H21Cl3N4OS/c1-13-19(21(29)26-27-10-4-2-3-5-11-27)25-28(16-7-6-14(22)12-15(16)23)20(13)17-8-9-18(24)30-17/h6-9,12H,2-5,10-11H2,1H3,(H,26,29)
InChIKeyGMJBSGFSLCGHEK-UHFFFAOYSA-N
MW483.85 g/mol
LogP6.39
Rot. Bonds4

About N-(azepan-1-yl)-5-(5-chlorothiophen-2-yl)-1-(2,4-dichlorophenyl)-4-methylpyrazole-3-carboxamide

N-(azepan-1-yl)-5-(5-chlorothiophen-2-yl)-1-(2,4-dichlorophenyl)-4-methylpyrazole-3-carboxamide (PubChem CID 11591162) has the molecular formula C21H21Cl3N4OS and a molecular weight of 483.85 g/mol. Its IUPAC name is N-(azepan-1-yl)-5-(5-chlorothiophen-2-yl)-1-(2,4-dichlorophenyl)-4-methylpyrazole-3-carboxamide.

Molecular Properties

Compound NameN-(azepan-1-yl)-5-(5-chlorothiophen-2-yl)-1-(2,4-dichlorophenyl)-4-methylpyrazole-3-carboxamide
PubChem CID11591162
Molecular FormulaC21H21Cl3N4OS
Molecular Weight483.85 g/mol
Exact Mass482.05
IUPAC NameN-(azepan-1-yl)-5-(5-chlorothiophen-2-yl)-1-(2,4-dichlorophenyl)-4-methylpyrazole-3-carboxamide
SMILESCc1c(C(=O)NN2CCCCCC2)nn(-c2ccc(Cl)cc2Cl)c1-c1ccc(Cl)s1
InChIInChI=1S/C21H21Cl3N4OS/c1-13-19(21(29)26-27-10-4-2-3-5-11-27)25-28(16-7-6-14(22)12-15(16)23)20(13)17-8-9-18(24)30-17/h6-9,12H,2-5,10-11H2,1H3,(H,26,29)
InChIKeyGMJBSGFSLCGHEK-UHFFFAOYSA-N
XLogP6.39
TPSA50.16 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.85
LogP ≤ 56.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-(azepan-1-yl)-5-(5-chlorothiophen-2-yl)-1-(2,4-dichlorophenyl)-4-methylpyrazole-3-carboxamide?
The IUPAC name of N-(azepan-1-yl)-5-(5-chlorothiophen-2-yl)-1-(2,4-dichlorophenyl)-4-methylpyrazole-3-carboxamide (CID 11591162) is N-(azepan-1-yl)-5-(5-chlorothiophen-2-yl)-1-(2,4-dichlorophenyl)-4-methylpyrazole-3-carboxamide.
What is the SMILES notation for N-(azepan-1-yl)-5-(5-chlorothiophen-2-yl)-1-(2,4-dichlorophenyl)-4-methylpyrazole-3-carboxamide?
The canonical SMILES for N-(azepan-1-yl)-5-(5-chlorothiophen-2-yl)-1-(2,4-dichlorophenyl)-4-methylpyrazole-3-carboxamide is Cc1c(C(=O)NN2CCCCCC2)nn(-c2ccc(Cl)cc2Cl)c1-c1ccc(Cl)s1.
What is the InChIKey of N-(azepan-1-yl)-5-(5-chlorothiophen-2-yl)-1-(2,4-dichlorophenyl)-4-methylpyrazole-3-carboxamide?
The InChIKey is GMJBSGFSLCGHEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21Cl3N4OS/c1-13-19(21(29)26-27-10-4-2-3-5-11-27)25-28(16-7-6-14(22)12-15(16)23)20(13)17-8-9-18(24)30-17/h6-9,12H,2-5,10-11H2,1H3,(H,26,29).
What are the key properties of N-(azepan-1-yl)-5-(5-chlorothiophen-2-yl)-1-(2,4-dichlorophenyl)-4-methylpyrazole-3-carboxamide?
N-(azepan-1-yl)-5-(5-chlorothiophen-2-yl)-1-(2,4-dichlorophenyl)-4-methylpyrazole-3-carboxamide has a molecular weight of 483.85 g/mol, XLogP of 6.39, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(azepan-1-yl)-5-(5-chlorothiophen-2-yl)-1-(2,4-dichlorophenyl)-4-methylpyrazole-3-carboxamide is sourced from PubChem (CID 11591162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).