N-(azepan-1-yl)-3-(4-chlorophenyl)-2-(2,4-dichlorophenyl)-3,4-dihydropyrazole-5-carboxamide

C22H23Cl3N4O — CID 23730119

IUPACN-(azepan-1-yl)-3-(4-chlorophenyl)-2-(2,4-dichlorophenyl)-3,4-dihydropyrazole-5-carboxamide
SMILESO=C(NN1CCCCCC1)C1=NN(c2ccc(Cl)cc2Cl)C(c2ccc(Cl)cc2)C1
InChIInChI=1S/C22H23Cl3N4O/c23-16-7-5-15(6-8-16)21-14-19(22(30)27-28-11-3-1-2-4-12-28)26-29(21)20-10-9-17(24)13-18(20)25/h5-10,13,21H,1-4,11-12,14H2,(H,27,30)
InChIKeyLWRSXGGISVSEEG-UHFFFAOYSA-N
MW465.81 g/mol
LogP5.86
Rot. Bonds4

About N-(azepan-1-yl)-3-(4-chlorophenyl)-2-(2,4-dichlorophenyl)-3,4-dihydropyrazole-5-carboxamide

N-(azepan-1-yl)-3-(4-chlorophenyl)-2-(2,4-dichlorophenyl)-3,4-dihydropyrazole-5-carboxamide (PubChem CID 23730119) has the molecular formula C22H23Cl3N4O and a molecular weight of 465.81 g/mol. Its IUPAC name is N-(azepan-1-yl)-3-(4-chlorophenyl)-2-(2,4-dichlorophenyl)-3,4-dihydropyrazole-5-carboxamide.

Molecular Properties

Compound NameN-(azepan-1-yl)-3-(4-chlorophenyl)-2-(2,4-dichlorophenyl)-3,4-dihydropyrazole-5-carboxamide
PubChem CID23730119
Molecular FormulaC22H23Cl3N4O
Molecular Weight465.81 g/mol
Exact Mass464.09
IUPAC NameN-(azepan-1-yl)-3-(4-chlorophenyl)-2-(2,4-dichlorophenyl)-3,4-dihydropyrazole-5-carboxamide
SMILESO=C(NN1CCCCCC1)C1=NN(c2ccc(Cl)cc2Cl)C(c2ccc(Cl)cc2)C1
InChIInChI=1S/C22H23Cl3N4O/c23-16-7-5-15(6-8-16)21-14-19(22(30)27-28-11-3-1-2-4-12-28)26-29(21)20-10-9-17(24)13-18(20)25/h5-10,13,21H,1-4,11-12,14H2,(H,27,30)
InChIKeyLWRSXGGISVSEEG-UHFFFAOYSA-N
XLogP5.86
TPSA47.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500465.81
LogP ≤ 55.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze N-(azepan-1-yl)-3-(4-chlorophenyl)-2-(2,4-dichlorophenyl)-3,4-dihydropyrazole-5-carboxamide with MolForge

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Related Compounds

3-(4-chlorophenyl)-2-(2,4-dichlorophenyl)-N-morpholin-4-yl-3,4-dihydropyrazole-5-carboxamide;sulfuric acid
CID 25047699
Rosonabant
CID 11316914
Carboxamide derivative 1
CID 6918856
3-(4-chlorophenyl)-2-(2,4-dichlorophenyl)-N-(4-methylpiperazin-1-yl)-3,4-dihydropyrazole-5-carboxamide
CID 11213501
N-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-3-(4-chlorophenyl)-2-(2,4-dichlorophenyl)-3,4-dihydropyrazole-5-carboxamide
CID 11993772
3-(4-chlorophenyl)-2-(2,4-dichlorophenyl)-N-pyrrolidin-1-yl-3,4-dihydropyrazole-5-carboxamide
CID 23730118
(+)-5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4,5-dihydro-1H-pyrazole-3-carboxylic acid morpholin-4-ylamide bisulphate salt
CID 23730229
3-(4-chlorophenyl)-2-(2,4-dichlorophenyl)-N-morpholin-4-yl-3,4-dihydropyrazole-5-carboxamide;hydrochloride
CID 23730469
(5R)-5-(4-Chlorophenyl)-1-(2,4-dichlorophenyl)-N-(piperidin-1-yl)-4,5-dihydro-1H-pyrazole-3-carboxamide
CID 11993760
Ethyl 1-[[3-(4-chlorophenyl)-2-(2,4-dichlorophenyl)-3,4-dihydropyrazole-5-carbonyl]amino]pyrrolidine-2-carboxylate
CID 44470246
2,3-bis(4-chlorophenyl)-N-morpholin-4-yl-3,4-dihydropyrazole-5-carboxamide
CID 23730230
3-(4-chlorophenyl)-N-morpholin-4-yl-2-phenyl-3,4-dihydropyrazole-5-carboxamide
CID 23730231

Frequently Asked Questions

What is the IUPAC name of N-(azepan-1-yl)-3-(4-chlorophenyl)-2-(2,4-dichlorophenyl)-3,4-dihydropyrazole-5-carboxamide?
The IUPAC name of N-(azepan-1-yl)-3-(4-chlorophenyl)-2-(2,4-dichlorophenyl)-3,4-dihydropyrazole-5-carboxamide (CID 23730119) is N-(azepan-1-yl)-3-(4-chlorophenyl)-2-(2,4-dichlorophenyl)-3,4-dihydropyrazole-5-carboxamide.
What is the SMILES notation for N-(azepan-1-yl)-3-(4-chlorophenyl)-2-(2,4-dichlorophenyl)-3,4-dihydropyrazole-5-carboxamide?
The canonical SMILES for N-(azepan-1-yl)-3-(4-chlorophenyl)-2-(2,4-dichlorophenyl)-3,4-dihydropyrazole-5-carboxamide is O=C(NN1CCCCCC1)C1=NN(c2ccc(Cl)cc2Cl)C(c2ccc(Cl)cc2)C1.
What is the InChIKey of N-(azepan-1-yl)-3-(4-chlorophenyl)-2-(2,4-dichlorophenyl)-3,4-dihydropyrazole-5-carboxamide?
The InChIKey is LWRSXGGISVSEEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23Cl3N4O/c23-16-7-5-15(6-8-16)21-14-19(22(30)27-28-11-3-1-2-4-12-28)26-29(21)20-10-9-17(24)13-18(20)25/h5-10,13,21H,1-4,11-12,14H2,(H,27,30).
What are the key properties of N-(azepan-1-yl)-3-(4-chlorophenyl)-2-(2,4-dichlorophenyl)-3,4-dihydropyrazole-5-carboxamide?
N-(azepan-1-yl)-3-(4-chlorophenyl)-2-(2,4-dichlorophenyl)-3,4-dihydropyrazole-5-carboxamide has a molecular weight of 465.81 g/mol, XLogP of 5.86, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(azepan-1-yl)-3-(4-chlorophenyl)-2-(2,4-dichlorophenyl)-3,4-dihydropyrazole-5-carboxamide is sourced from PubChem (CID 23730119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).