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

C26H26Cl3N5O2 — CID 24965082

IUPACN-(azepan-1-yl)-7-cyano-1-(2,4-dichlorophenyl)-4,4-dimethylchromeno[3,4-d]pyrazole-3-carboxamide;hydrochloride
SMILESCC1(C)Oc2cc(C#N)ccc2-c2c1c(C(=O)NN1CCCCCC1)nn2-c1ccc(Cl)cc1Cl.Cl
InChIInChI=1S/C26H25Cl2N5O2.ClH/c1-26(2)22-23(25(34)31-32-11-5-3-4-6-12-32)30-33(20-10-8-17(27)14-19(20)28)24(22)18-9-7-16(15-29)13-21(18)35-26;/h7-10,13-14H,3-6,11-12H2,1-2H3,(H,31,34);1H
InChIKeyGEGVRPONCCJDKH-UHFFFAOYSA-N
MW546.89 g/mol
LogP6.29
Rot. Bonds3

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

N-(azepan-1-yl)-7-cyano-1-(2,4-dichlorophenyl)-4,4-dimethylchromeno[3,4-d]pyrazole-3-carboxamide;hydrochloride (PubChem CID 24965082) has the molecular formula C26H26Cl3N5O2 and a molecular weight of 546.89 g/mol. Its IUPAC name is N-(azepan-1-yl)-7-cyano-1-(2,4-dichlorophenyl)-4,4-dimethylchromeno[3,4-d]pyrazole-3-carboxamide;hydrochloride.

Molecular Properties

Compound NameN-(azepan-1-yl)-7-cyano-1-(2,4-dichlorophenyl)-4,4-dimethylchromeno[3,4-d]pyrazole-3-carboxamide;hydrochloride
PubChem CID24965082
Molecular FormulaC26H26Cl3N5O2
Molecular Weight546.89 g/mol
Exact Mass545.12
IUPAC NameN-(azepan-1-yl)-7-cyano-1-(2,4-dichlorophenyl)-4,4-dimethylchromeno[3,4-d]pyrazole-3-carboxamide;hydrochloride
SMILESCC1(C)Oc2cc(C#N)ccc2-c2c1c(C(=O)NN1CCCCCC1)nn2-c1ccc(Cl)cc1Cl.Cl
InChIInChI=1S/C26H25Cl2N5O2.ClH/c1-26(2)22-23(25(34)31-32-11-5-3-4-6-12-32)30-33(20-10-8-17(27)14-19(20)28)24(22)18-9-7-16(15-29)13-21(18)35-26;/h7-10,13-14H,3-6,11-12H2,1-2H3,(H,31,34);1H
InChIKeyGEGVRPONCCJDKH-UHFFFAOYSA-N
XLogP6.29
TPSA83.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500546.89
LogP ≤ 56.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-(azepan-1-yl)-1-(2,4-dichlorophenyl)-7-methoxy-4,4-dimethylchromeno[3,4-d]pyrazole-3-carboxamide
CID 24965441
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
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
1-(2,4-dichlorophenyl)-7-methoxy-N-piperidin-1-yl-4H-chromeno[3,4-d]pyrazole-3-carboxamide;hydrochloride
CID 24965086
8-chloro-1-(2,4-dichlorophenyl)-4,4-dimethylchromeno[3,4-d]pyrazole-3-carboxylic acid
CID 90921164
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)-5-[4-(3-hydroxyprop-1-ynyl)phenyl]-4-methyl-N-piperidin-1-ylpyrazole-3-carboxamide
CID 59232565
1-(2,4-dichlorophenyl)-5-(4-iodophenyl)-4-methyl-N-piperidin-1-ylpyrazole-3-carboxamide;hydrochloride
CID 46837031
1-(2,4-dichlorophenyl)-7-(difluoromethoxy)-4,4-dimethylchromeno[3,4-d]pyrazole-3-carboxylic acid
CID 69164879
1-(2,4-dichlorophenyl)-5-(2-iodophenyl)-4-methyl-N-piperidin-1-ylpyrazole-3-carboxamide
CID 10650406

Frequently Asked Questions

What is the IUPAC name of N-(azepan-1-yl)-7-cyano-1-(2,4-dichlorophenyl)-4,4-dimethylchromeno[3,4-d]pyrazole-3-carboxamide;hydrochloride?
The IUPAC name of N-(azepan-1-yl)-7-cyano-1-(2,4-dichlorophenyl)-4,4-dimethylchromeno[3,4-d]pyrazole-3-carboxamide;hydrochloride (CID 24965082) is N-(azepan-1-yl)-7-cyano-1-(2,4-dichlorophenyl)-4,4-dimethylchromeno[3,4-d]pyrazole-3-carboxamide;hydrochloride.
What is the SMILES notation for N-(azepan-1-yl)-7-cyano-1-(2,4-dichlorophenyl)-4,4-dimethylchromeno[3,4-d]pyrazole-3-carboxamide;hydrochloride?
The canonical SMILES for N-(azepan-1-yl)-7-cyano-1-(2,4-dichlorophenyl)-4,4-dimethylchromeno[3,4-d]pyrazole-3-carboxamide;hydrochloride is CC1(C)Oc2cc(C#N)ccc2-c2c1c(C(=O)NN1CCCCCC1)nn2-c1ccc(Cl)cc1Cl.Cl.
What is the InChIKey of N-(azepan-1-yl)-7-cyano-1-(2,4-dichlorophenyl)-4,4-dimethylchromeno[3,4-d]pyrazole-3-carboxamide;hydrochloride?
The InChIKey is GEGVRPONCCJDKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25Cl2N5O2.ClH/c1-26(2)22-23(25(34)31-32-11-5-3-4-6-12-32)30-33(20-10-8-17(27)14-19(20)28)24(22)18-9-7-16(15-29)13-21(18)35-26;/h7-10,13-14H,3-6,11-12H2,1-2H3,(H,31,34);1H.
What are the key properties of N-(azepan-1-yl)-7-cyano-1-(2,4-dichlorophenyl)-4,4-dimethylchromeno[3,4-d]pyrazole-3-carboxamide;hydrochloride?
N-(azepan-1-yl)-7-cyano-1-(2,4-dichlorophenyl)-4,4-dimethylchromeno[3,4-d]pyrazole-3-carboxamide;hydrochloride has a molecular weight of 546.89 g/mol, XLogP of 6.29, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(azepan-1-yl)-7-cyano-1-(2,4-dichlorophenyl)-4,4-dimethylchromeno[3,4-d]pyrazole-3-carboxamide;hydrochloride is sourced from PubChem (CID 24965082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).