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

C25H30Cl2N4O2 — CID 57453050

IUPACN-(azepan-1-yl)-2-(2,4-dichlorophenyl)-3-(4-ethoxyphenyl)-4-methyl-3,4-dihydropyrazole-5-carboxamide
SMILESCCOc1ccc(C2C(C)C(C(=O)NN3CCCCCC3)=NN2c2ccc(Cl)cc2Cl)cc1
InChIInChI=1S/C25H30Cl2N4O2/c1-3-33-20-11-8-18(9-12-20)24-17(2)23(25(32)29-30-14-6-4-5-7-15-30)28-31(24)22-13-10-19(26)16-21(22)27/h8-13,16-17,24H,3-7,14-15H2,1-2H3,(H,29,32)
InChIKeyIBEQOFWPFWXDNU-UHFFFAOYSA-N
MW489.45 g/mol
LogP5.85
Rot. Bonds6

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

N-(azepan-1-yl)-2-(2,4-dichlorophenyl)-3-(4-ethoxyphenyl)-4-methyl-3,4-dihydropyrazole-5-carboxamide (PubChem CID 57453050) has the molecular formula C25H30Cl2N4O2 and a molecular weight of 489.45 g/mol. Its IUPAC name is N-(azepan-1-yl)-2-(2,4-dichlorophenyl)-3-(4-ethoxyphenyl)-4-methyl-3,4-dihydropyrazole-5-carboxamide.

Molecular Properties

Compound NameN-(azepan-1-yl)-2-(2,4-dichlorophenyl)-3-(4-ethoxyphenyl)-4-methyl-3,4-dihydropyrazole-5-carboxamide
PubChem CID57453050
Molecular FormulaC25H30Cl2N4O2
Molecular Weight489.45 g/mol
Exact Mass488.17
IUPAC NameN-(azepan-1-yl)-2-(2,4-dichlorophenyl)-3-(4-ethoxyphenyl)-4-methyl-3,4-dihydropyrazole-5-carboxamide
SMILESCCOc1ccc(C2C(C)C(C(=O)NN3CCCCCC3)=NN2c2ccc(Cl)cc2Cl)cc1
InChIInChI=1S/C25H30Cl2N4O2/c1-3-33-20-11-8-18(9-12-20)24-17(2)23(25(32)29-30-14-6-4-5-7-15-30)28-31(24)22-13-10-19(26)16-21(22)27/h8-13,16-17,24H,3-7,14-15H2,1-2H3,(H,29,32)
InChIKeyIBEQOFWPFWXDNU-UHFFFAOYSA-N
XLogP5.85
TPSA57.17 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.45
LogP ≤ 55.85
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)-2-(2,4-dichlorophenyl)-3-(4-ethoxyphenyl)-4-methyl-3,4-dihydropyrazole-5-carboxamide?
The IUPAC name of N-(azepan-1-yl)-2-(2,4-dichlorophenyl)-3-(4-ethoxyphenyl)-4-methyl-3,4-dihydropyrazole-5-carboxamide (CID 57453050) is N-(azepan-1-yl)-2-(2,4-dichlorophenyl)-3-(4-ethoxyphenyl)-4-methyl-3,4-dihydropyrazole-5-carboxamide.
What is the SMILES notation for N-(azepan-1-yl)-2-(2,4-dichlorophenyl)-3-(4-ethoxyphenyl)-4-methyl-3,4-dihydropyrazole-5-carboxamide?
The canonical SMILES for N-(azepan-1-yl)-2-(2,4-dichlorophenyl)-3-(4-ethoxyphenyl)-4-methyl-3,4-dihydropyrazole-5-carboxamide is CCOc1ccc(C2C(C)C(C(=O)NN3CCCCCC3)=NN2c2ccc(Cl)cc2Cl)cc1.
What is the InChIKey of N-(azepan-1-yl)-2-(2,4-dichlorophenyl)-3-(4-ethoxyphenyl)-4-methyl-3,4-dihydropyrazole-5-carboxamide?
The InChIKey is IBEQOFWPFWXDNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30Cl2N4O2/c1-3-33-20-11-8-18(9-12-20)24-17(2)23(25(32)29-30-14-6-4-5-7-15-30)28-31(24)22-13-10-19(26)16-21(22)27/h8-13,16-17,24H,3-7,14-15H2,1-2H3,(H,29,32).
What are the key properties of N-(azepan-1-yl)-2-(2,4-dichlorophenyl)-3-(4-ethoxyphenyl)-4-methyl-3,4-dihydropyrazole-5-carboxamide?
N-(azepan-1-yl)-2-(2,4-dichlorophenyl)-3-(4-ethoxyphenyl)-4-methyl-3,4-dihydropyrazole-5-carboxamide has a molecular weight of 489.45 g/mol, XLogP of 5.85, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(azepan-1-yl)-2-(2,4-dichlorophenyl)-3-(4-ethoxyphenyl)-4-methyl-3,4-dihydropyrazole-5-carboxamide is sourced from PubChem (CID 57453050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).