N-(azepan-1-yl)-1-(2,4-dichlorophenyl)-7-methoxy-4,4-dimethylchromeno[3,4-d]pyrazole-3-carboxamide

C26H28Cl2N4O3 — CID 24965441

IUPACN-(azepan-1-yl)-1-(2,4-dichlorophenyl)-7-methoxy-4,4-dimethylchromeno[3,4-d]pyrazole-3-carboxamide
SMILESCOc1ccc2c(c1)OC(C)(C)c1c(C(=O)NN3CCCCCC3)nn(-c3ccc(Cl)cc3Cl)c1-2
InChIInChI=1S/C26H28Cl2N4O3/c1-26(2)22-23(25(33)30-31-12-6-4-5-7-13-31)29-32(20-11-8-16(27)14-19(20)28)24(22)18-10-9-17(34-3)15-21(18)35-26/h8-11,14-15H,4-7,12-13H2,1-3H3,(H,30,33)
InChIKeyPYVKFSVEGCDWCO-UHFFFAOYSA-N
MW515.44 g/mol
LogP6.00
Rot. Bonds4

About N-(azepan-1-yl)-1-(2,4-dichlorophenyl)-7-methoxy-4,4-dimethylchromeno[3,4-d]pyrazole-3-carboxamide

N-(azepan-1-yl)-1-(2,4-dichlorophenyl)-7-methoxy-4,4-dimethylchromeno[3,4-d]pyrazole-3-carboxamide (PubChem CID 24965441) has the molecular formula C26H28Cl2N4O3 and a molecular weight of 515.44 g/mol. Its IUPAC name is N-(azepan-1-yl)-1-(2,4-dichlorophenyl)-7-methoxy-4,4-dimethylchromeno[3,4-d]pyrazole-3-carboxamide.

Molecular Properties

Compound NameN-(azepan-1-yl)-1-(2,4-dichlorophenyl)-7-methoxy-4,4-dimethylchromeno[3,4-d]pyrazole-3-carboxamide
PubChem CID24965441
Molecular FormulaC26H28Cl2N4O3
Molecular Weight515.44 g/mol
Exact Mass514.15
IUPAC NameN-(azepan-1-yl)-1-(2,4-dichlorophenyl)-7-methoxy-4,4-dimethylchromeno[3,4-d]pyrazole-3-carboxamide
SMILESCOc1ccc2c(c1)OC(C)(C)c1c(C(=O)NN3CCCCCC3)nn(-c3ccc(Cl)cc3Cl)c1-2
InChIInChI=1S/C26H28Cl2N4O3/c1-26(2)22-23(25(33)30-31-12-6-4-5-7-13-31)29-32(20-11-8-16(27)14-19(20)28)24(22)18-10-9-17(34-3)15-21(18)35-26/h8-11,14-15H,4-7,12-13H2,1-3H3,(H,30,33)
InChIKeyPYVKFSVEGCDWCO-UHFFFAOYSA-N
XLogP6.00
TPSA68.62 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500515.44
LogP ≤ 56.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-(azepan-1-yl)-7-cyano-1-(2,4-dichlorophenyl)-4,4-dimethylchromeno[3,4-d]pyrazole-3-carboxamide;hydrochloride
CID 24965082
1-(2,4-dichlorophenyl)-7-methoxy-N-piperidin-1-yl-4H-chromeno[3,4-d]pyrazole-3-carboxamide;hydrochloride
CID 24965086
N-(azepan-1-yl)-4-bromo-1-(2,4-dichlorophenyl)-5-(4-methoxyphenyl)pyrazole-3-carboxamide
CID 10886022
N-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-7-bromo-1-(2,4-dichlorophenyl)-4,4-dimethylchromeno[3,4-d]pyrazole-3-carboxamide;hydrochloride
CID 24964364
1-(2,4-dichlorophenyl)-7-(difluoromethoxy)-4,4-dimethylchromeno[3,4-d]pyrazole-3-carboxylic acid
CID 69164879
N-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-1-(2,4-dichlorophenyl)-4,4-dimethylchromeno[3,4-d]pyrazole-3-carboxamide
CID 24967573
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-piperidin-1-yl-4,5-dihydro-[1]benzoxepino[4,5-d]pyrazole-3-carboxamide
CID 10994138
8-chloro-1-(2,4-dichlorophenyl)-4,4-dimethylchromeno[3,4-d]pyrazole-3-carboxylic acid
CID 90921164
[4-[1-(2,4-dichlorophenyl)-4-ethyl-3-(piperidin-1-ylcarbamoyl)pyrazol-5-yl]phenyl] formate
CID 162713247
1-(2,4-dichlorophenyl)-5-(2-iodophenyl)-4-methyl-N-piperidin-1-ylpyrazole-3-carboxamide
CID 10650406
N-(azepan-1-yl)-5-(5-chlorothiophen-2-yl)-1-(2,4-dichlorophenyl)-4-ethylpyrazole-3-carboxamide
CID 11547806

Frequently Asked Questions

What is the IUPAC name of N-(azepan-1-yl)-1-(2,4-dichlorophenyl)-7-methoxy-4,4-dimethylchromeno[3,4-d]pyrazole-3-carboxamide?
The IUPAC name of N-(azepan-1-yl)-1-(2,4-dichlorophenyl)-7-methoxy-4,4-dimethylchromeno[3,4-d]pyrazole-3-carboxamide (CID 24965441) is N-(azepan-1-yl)-1-(2,4-dichlorophenyl)-7-methoxy-4,4-dimethylchromeno[3,4-d]pyrazole-3-carboxamide.
What is the SMILES notation for N-(azepan-1-yl)-1-(2,4-dichlorophenyl)-7-methoxy-4,4-dimethylchromeno[3,4-d]pyrazole-3-carboxamide?
The canonical SMILES for N-(azepan-1-yl)-1-(2,4-dichlorophenyl)-7-methoxy-4,4-dimethylchromeno[3,4-d]pyrazole-3-carboxamide is COc1ccc2c(c1)OC(C)(C)c1c(C(=O)NN3CCCCCC3)nn(-c3ccc(Cl)cc3Cl)c1-2.
What is the InChIKey of N-(azepan-1-yl)-1-(2,4-dichlorophenyl)-7-methoxy-4,4-dimethylchromeno[3,4-d]pyrazole-3-carboxamide?
The InChIKey is PYVKFSVEGCDWCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28Cl2N4O3/c1-26(2)22-23(25(33)30-31-12-6-4-5-7-13-31)29-32(20-11-8-16(27)14-19(20)28)24(22)18-10-9-17(34-3)15-21(18)35-26/h8-11,14-15H,4-7,12-13H2,1-3H3,(H,30,33).
What are the key properties of N-(azepan-1-yl)-1-(2,4-dichlorophenyl)-7-methoxy-4,4-dimethylchromeno[3,4-d]pyrazole-3-carboxamide?
N-(azepan-1-yl)-1-(2,4-dichlorophenyl)-7-methoxy-4,4-dimethylchromeno[3,4-d]pyrazole-3-carboxamide has a molecular weight of 515.44 g/mol, XLogP of 6.00, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(azepan-1-yl)-1-(2,4-dichlorophenyl)-7-methoxy-4,4-dimethylchromeno[3,4-d]pyrazole-3-carboxamide is sourced from PubChem (CID 24965441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).