1-(2,4-dichlorophenyl)-N-piperidin-1-yl-4,5-dihydro-[1]benzoxepino[4,5-d]pyrazole-3-carboxamide

C23H22Cl2N4O2 — CID 10994138

IUPAC1-(2,4-dichlorophenyl)-N-piperidin-1-yl-4,5-dihydro-[1]benzoxepino[4,5-d]pyrazole-3-carboxamide
SMILESO=C(NN1CCCCC1)c1nn(-c2ccc(Cl)cc2Cl)c2c1CCOc1ccccc1-2
InChIInChI=1S/C23H22Cl2N4O2/c24-15-8-9-19(18(25)14-15)29-22-16-6-2-3-7-20(16)31-13-10-17(22)21(26-29)23(30)27-28-11-4-1-5-12-28/h2-3,6-9,14H,1,4-5,10-13H2,(H,27,30)
InChIKeyOCPQOUFXYCZACE-UHFFFAOYSA-N
MW457.36 g/mol
LogP4.91
Rot. Bonds3

About 1-(2,4-dichlorophenyl)-N-piperidin-1-yl-4,5-dihydro-[1]benzoxepino[4,5-d]pyrazole-3-carboxamide

1-(2,4-dichlorophenyl)-N-piperidin-1-yl-4,5-dihydro-[1]benzoxepino[4,5-d]pyrazole-3-carboxamide (PubChem CID 10994138) has the molecular formula C23H22Cl2N4O2 and a molecular weight of 457.36 g/mol. Its IUPAC name is 1-(2,4-dichlorophenyl)-N-piperidin-1-yl-4,5-dihydro-[1]benzoxepino[4,5-d]pyrazole-3-carboxamide.

Molecular Properties

Compound Name1-(2,4-dichlorophenyl)-N-piperidin-1-yl-4,5-dihydro-[1]benzoxepino[4,5-d]pyrazole-3-carboxamide
PubChem CID10994138
Molecular FormulaC23H22Cl2N4O2
Molecular Weight457.36 g/mol
Exact Mass456.11
IUPAC Name1-(2,4-dichlorophenyl)-N-piperidin-1-yl-4,5-dihydro-[1]benzoxepino[4,5-d]pyrazole-3-carboxamide
SMILESO=C(NN1CCCCC1)c1nn(-c2ccc(Cl)cc2Cl)c2c1CCOc1ccccc1-2
InChIInChI=1S/C23H22Cl2N4O2/c24-15-8-9-19(18(25)14-15)29-22-16-6-2-3-7-20(16)31-13-10-17(22)21(26-29)23(30)27-28-11-4-1-5-12-28/h2-3,6-9,14H,1,4-5,10-13H2,(H,27,30)
InChIKeyOCPQOUFXYCZACE-UHFFFAOYSA-N
XLogP4.91
TPSA59.39 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.36
LogP ≤ 54.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-(azepan-1-yl)-7-chloro-1-(2,4-dichlorophenyl)-4H-chromeno[3,4-d]pyrazole-3-carboxamide;hydrochloride
CID 24968637
1-(2,4-dichlorophenyl)-N-morpholin-4-yl-4H-chromeno[3,4-d]pyrazole-3-carboxamide;hydrochloride
CID 24966851
6-chloro-1-(2,4-dichlorophenyl)-N-piperidin-1-yl-4H-chromeno[3,4-d]pyrazole-3-carboxamide;hydrochloride
CID 24967574
1-(2,4-dichlorophenyl)-7-methoxy-N-piperidin-1-yl-4H-chromeno[3,4-d]pyrazole-3-carboxamide;hydrochloride
CID 24965086
1-(2,4-dichlorophenyl)-5-(2-iodophenyl)-4-methyl-N-piperidin-1-ylpyrazole-3-carboxamide
CID 10650406
1-(2,4-dichlorophenyl)-7-methyl-N-pyrrolidin-1-yl-4,5-dihydrothieno[2,3-g]indazole-3-carboxamide
CID 11612069
7-chloro-1-(2,4-difluorophenyl)-N-piperidin-1-yl-4H-chromeno[3,4-d]pyrazole-3-carboxamide;hydrochloride
CID 24968629
N-(azepan-1-yl)-1-(2,4-dichlorophenyl)-7-methoxy-4,4-dimethylchromeno[3,4-d]pyrazole-3-carboxamide
CID 24965441
N-(azepan-1-yl)-7-cyano-1-(2,4-dichlorophenyl)-4,4-dimethylchromeno[3,4-d]pyrazole-3-carboxamide;hydrochloride
CID 24965082
(7E)-1-(2,4-dichlorophenyl)-N-piperidin-1-yl-7-(thiophen-2-ylmethylidene)-4H-pyrano[3,4-d]pyrazole-3-carboxamide
CID 69408702
4-[4-[1-(2,4-dichlorophenyl)-4-methyl-3-(piperidin-1-ylcarbamoyl)pyrazol-5-yl]phenyl]benzoic acid
CID 155542177
1-(2,4-dichlorophenyl)-5-[4-(hydroxycarbamoyl)phenyl]-4-methyl-N-piperidin-1-ylpyrazole-3-carboxamide
CID 162713195

Frequently Asked Questions

What is the IUPAC name of 1-(2,4-dichlorophenyl)-N-piperidin-1-yl-4,5-dihydro-[1]benzoxepino[4,5-d]pyrazole-3-carboxamide?
The IUPAC name of 1-(2,4-dichlorophenyl)-N-piperidin-1-yl-4,5-dihydro-[1]benzoxepino[4,5-d]pyrazole-3-carboxamide (CID 10994138) is 1-(2,4-dichlorophenyl)-N-piperidin-1-yl-4,5-dihydro-[1]benzoxepino[4,5-d]pyrazole-3-carboxamide.
What is the SMILES notation for 1-(2,4-dichlorophenyl)-N-piperidin-1-yl-4,5-dihydro-[1]benzoxepino[4,5-d]pyrazole-3-carboxamide?
The canonical SMILES for 1-(2,4-dichlorophenyl)-N-piperidin-1-yl-4,5-dihydro-[1]benzoxepino[4,5-d]pyrazole-3-carboxamide is O=C(NN1CCCCC1)c1nn(-c2ccc(Cl)cc2Cl)c2c1CCOc1ccccc1-2.
What is the InChIKey of 1-(2,4-dichlorophenyl)-N-piperidin-1-yl-4,5-dihydro-[1]benzoxepino[4,5-d]pyrazole-3-carboxamide?
The InChIKey is OCPQOUFXYCZACE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22Cl2N4O2/c24-15-8-9-19(18(25)14-15)29-22-16-6-2-3-7-20(16)31-13-10-17(22)21(26-29)23(30)27-28-11-4-1-5-12-28/h2-3,6-9,14H,1,4-5,10-13H2,(H,27,30).
What are the key properties of 1-(2,4-dichlorophenyl)-N-piperidin-1-yl-4,5-dihydro-[1]benzoxepino[4,5-d]pyrazole-3-carboxamide?
1-(2,4-dichlorophenyl)-N-piperidin-1-yl-4,5-dihydro-[1]benzoxepino[4,5-d]pyrazole-3-carboxamide has a molecular weight of 457.36 g/mol, XLogP of 4.91, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,4-dichlorophenyl)-N-piperidin-1-yl-4,5-dihydro-[1]benzoxepino[4,5-d]pyrazole-3-carboxamide is sourced from PubChem (CID 10994138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).