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

C24H26Cl2N4O2 — CID 11027128

IUPACN-(azepan-1-yl)-1-(2,4-dichlorophenyl)-5-(4-methoxyphenyl)-4-methylpyrazole-3-carboxamide
SMILESCOc1ccc(-c2c(C)c(C(=O)NN3CCCCCC3)nn2-c2ccc(Cl)cc2Cl)cc1
InChIInChI=1S/C24H26Cl2N4O2/c1-16-22(24(31)28-29-13-5-3-4-6-14-29)27-30(21-12-9-18(25)15-20(21)26)23(16)17-7-10-19(32-2)11-8-17/h7-12,15H,3-6,13-14H2,1-2H3,(H,28,31)
InChIKeyZNQXGSKWSUGAQF-UHFFFAOYSA-N
MW473.40 g/mol
LogP5.68
Rot. Bonds5

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

N-(azepan-1-yl)-1-(2,4-dichlorophenyl)-5-(4-methoxyphenyl)-4-methylpyrazole-3-carboxamide (PubChem CID 11027128) has the molecular formula C24H26Cl2N4O2 and a molecular weight of 473.40 g/mol. Its IUPAC name is N-(azepan-1-yl)-1-(2,4-dichlorophenyl)-5-(4-methoxyphenyl)-4-methylpyrazole-3-carboxamide.

Molecular Properties

Compound NameN-(azepan-1-yl)-1-(2,4-dichlorophenyl)-5-(4-methoxyphenyl)-4-methylpyrazole-3-carboxamide
PubChem CID11027128
Molecular FormulaC24H26Cl2N4O2
Molecular Weight473.40 g/mol
Exact Mass472.14
IUPAC NameN-(azepan-1-yl)-1-(2,4-dichlorophenyl)-5-(4-methoxyphenyl)-4-methylpyrazole-3-carboxamide
SMILESCOc1ccc(-c2c(C)c(C(=O)NN3CCCCCC3)nn2-c2ccc(Cl)cc2Cl)cc1
InChIInChI=1S/C24H26Cl2N4O2/c1-16-22(24(31)28-29-13-5-3-4-6-14-29)27-30(21-12-9-18(25)15-20(21)26)23(16)17-7-10-19(32-2)11-8-17/h7-12,15H,3-6,13-14H2,1-2H3,(H,28,31)
InChIKeyZNQXGSKWSUGAQF-UHFFFAOYSA-N
XLogP5.68
TPSA59.39 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.40
LogP ≤ 55.68
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)-1-(2,4-dichlorophenyl)-5-(4-methoxyphenyl)-4-methylpyrazole-3-carboxamide?
The IUPAC name of N-(azepan-1-yl)-1-(2,4-dichlorophenyl)-5-(4-methoxyphenyl)-4-methylpyrazole-3-carboxamide (CID 11027128) is N-(azepan-1-yl)-1-(2,4-dichlorophenyl)-5-(4-methoxyphenyl)-4-methylpyrazole-3-carboxamide.
What is the SMILES notation for N-(azepan-1-yl)-1-(2,4-dichlorophenyl)-5-(4-methoxyphenyl)-4-methylpyrazole-3-carboxamide?
The canonical SMILES for N-(azepan-1-yl)-1-(2,4-dichlorophenyl)-5-(4-methoxyphenyl)-4-methylpyrazole-3-carboxamide is COc1ccc(-c2c(C)c(C(=O)NN3CCCCCC3)nn2-c2ccc(Cl)cc2Cl)cc1.
What is the InChIKey of N-(azepan-1-yl)-1-(2,4-dichlorophenyl)-5-(4-methoxyphenyl)-4-methylpyrazole-3-carboxamide?
The InChIKey is ZNQXGSKWSUGAQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26Cl2N4O2/c1-16-22(24(31)28-29-13-5-3-4-6-14-29)27-30(21-12-9-18(25)15-20(21)26)23(16)17-7-10-19(32-2)11-8-17/h7-12,15H,3-6,13-14H2,1-2H3,(H,28,31).
What are the key properties of N-(azepan-1-yl)-1-(2,4-dichlorophenyl)-5-(4-methoxyphenyl)-4-methylpyrazole-3-carboxamide?
N-(azepan-1-yl)-1-(2,4-dichlorophenyl)-5-(4-methoxyphenyl)-4-methylpyrazole-3-carboxamide has a molecular weight of 473.40 g/mol, XLogP of 5.68, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(azepan-1-yl)-1-(2,4-dichlorophenyl)-5-(4-methoxyphenyl)-4-methylpyrazole-3-carboxamide is sourced from PubChem (CID 11027128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).