(7S)-2-(2,4-dichlorophenyl)-3-(4-methoxyphenyl)-N-[(1R)-1-phenylethyl]-4,5,6,7-tetrahydroindazole-7-carboxamide

C29H27Cl2N3O2 — CID 23633330

IUPAC(7S)-2-(2,4-dichlorophenyl)-3-(4-methoxyphenyl)-N-[(1R)-1-phenylethyl]-4,5,6,7-tetrahydroindazole-7-carboxamide
SMILESCOc1ccc(-c2c3c(nn2-c2ccc(Cl)cc2Cl)[C@@H](C(=O)N[C@H](C)c2ccccc2)CCC3)cc1
InChIInChI=1S/C29H27Cl2N3O2/c1-18(19-7-4-3-5-8-19)32-29(35)24-10-6-9-23-27(24)33-34(26-16-13-21(30)17-25(26)31)28(23)20-11-14-22(36-2)15-12-20/h3-5,7-8,11-18,24H,6,9-10H2,1-2H3,(H,32,35)/t18-,24+/m1/s1
InChIKeyUOJNVMDRJADDBJ-KOSHJBKYSA-N
MW520.46 g/mol
LogP7.15
Rot. Bonds6

About (7S)-2-(2,4-dichlorophenyl)-3-(4-methoxyphenyl)-N-[(1R)-1-phenylethyl]-4,5,6,7-tetrahydroindazole-7-carboxamide

(7S)-2-(2,4-dichlorophenyl)-3-(4-methoxyphenyl)-N-[(1R)-1-phenylethyl]-4,5,6,7-tetrahydroindazole-7-carboxamide (PubChem CID 23633330) has the molecular formula C29H27Cl2N3O2 and a molecular weight of 520.46 g/mol. Its IUPAC name is (7S)-2-(2,4-dichlorophenyl)-3-(4-methoxyphenyl)-N-[(1R)-1-phenylethyl]-4,5,6,7-tetrahydroindazole-7-carboxamide.

Molecular Properties

Compound Name(7S)-2-(2,4-dichlorophenyl)-3-(4-methoxyphenyl)-N-[(1R)-1-phenylethyl]-4,5,6,7-tetrahydroindazole-7-carboxamide
PubChem CID23633330
Molecular FormulaC29H27Cl2N3O2
Molecular Weight520.46 g/mol
Exact Mass519.15
IUPAC Name(7S)-2-(2,4-dichlorophenyl)-3-(4-methoxyphenyl)-N-[(1R)-1-phenylethyl]-4,5,6,7-tetrahydroindazole-7-carboxamide
SMILESCOc1ccc(-c2c3c(nn2-c2ccc(Cl)cc2Cl)[C@@H](C(=O)N[C@H](C)c2ccccc2)CCC3)cc1
InChIInChI=1S/C29H27Cl2N3O2/c1-18(19-7-4-3-5-8-19)32-29(35)24-10-6-9-23-27(24)33-34(26-16-13-21(30)17-25(26)31)28(23)20-11-14-22(36-2)15-12-20/h3-5,7-8,11-18,24H,6,9-10H2,1-2H3,(H,32,35)/t18-,24+/m1/s1
InChIKeyUOJNVMDRJADDBJ-KOSHJBKYSA-N
XLogP7.15
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.46
LogP ≤ 57.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-(azepan-1-yl)-2-(2,4-dichlorophenyl)-3-(4-methoxyphenyl)-4,5,6,7-tetrahydroindazole-7-carboxamide
CID 23633262
N-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-2-(2,4-dichlorophenyl)-3-(4-methoxyphenyl)-4,5,6,7-tetrahydroindazole-7-carboxamide
CID 59464401
(7R)-3-(4-bromophenyl)-2-(2,4-dichlorophenyl)-N-piperidin-1-yl-4,5,6,7-tetrahydroindazole-7-carboxamide
CID 23633680
3-(4-bromophenyl)-2-(2,4-dichlorophenyl)-N-piperidin-1-yl-4,5,6,7-tetrahydroindazole-7-carboxamide
CID 23633537
methyl 2-[[3-(4-chlorophenyl)-2-(4-methoxyphenyl)-4,5,6,7-tetrahydroindazole-7-carbonyl]amino]-3-(4-hydroxyphenyl)propanoate
CID 23634337
(7E)-1-(2,4-dichlorophenyl)-7-[(4-methoxyphenyl)methylidene]-N-(1-phenylethyl)-5,6-dihydro-4H-pyrazolo[4,5-c]pyridine-3-carboxamide
CID 11562827
methyl (7E)-1-(2,4-dichlorophenyl)-7-[(4-methoxyphenyl)methylidene]-3-[[(1R)-1-phenylethyl]carbamoyl]-4,6-dihydropyrazolo[4,5-c]pyridine-5-carboxylate
CID 58629552
(7E)-7-[(4-chlorophenyl)methylidene]-1-(2,4-dichlorophenyl)-N-[(1S)-1-phenylethyl]-5,6-dihydro-4H-indazole-3-carboxamide
CID 59836455
ethyl 2-[1-(2,4-dichlorophenyl)-7-[(4-methoxyphenyl)methylidene]-3-[[(1R)-1-phenylethyl]carbamoyl]-4,6-dihydropyrazolo[4,5-c]pyridin-5-yl]acetate
CID 66881052
[(7E)-1-(2,4-dichlorophenyl)-7-[(4-methoxyphenyl)methylidene]-3-[[(1R)-1-phenylethyl]carbamoyl]-4,6-dihydropyrazolo[4,5-c]pyridin-5-yl] ethyl carbonate
CID 66880442
N-(azepan-1-yl)-4-bromo-1-(2,4-dichlorophenyl)-5-(4-methoxyphenyl)pyrazole-3-carboxamide
CID 10886022
5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-N-(4-methoxyphenyl)-4-methylpyrazole-3-carboxamide
CID 23652282

Frequently Asked Questions

What is the IUPAC name of (7S)-2-(2,4-dichlorophenyl)-3-(4-methoxyphenyl)-N-[(1R)-1-phenylethyl]-4,5,6,7-tetrahydroindazole-7-carboxamide?
The IUPAC name of (7S)-2-(2,4-dichlorophenyl)-3-(4-methoxyphenyl)-N-[(1R)-1-phenylethyl]-4,5,6,7-tetrahydroindazole-7-carboxamide (CID 23633330) is (7S)-2-(2,4-dichlorophenyl)-3-(4-methoxyphenyl)-N-[(1R)-1-phenylethyl]-4,5,6,7-tetrahydroindazole-7-carboxamide.
What is the SMILES notation for (7S)-2-(2,4-dichlorophenyl)-3-(4-methoxyphenyl)-N-[(1R)-1-phenylethyl]-4,5,6,7-tetrahydroindazole-7-carboxamide?
The canonical SMILES for (7S)-2-(2,4-dichlorophenyl)-3-(4-methoxyphenyl)-N-[(1R)-1-phenylethyl]-4,5,6,7-tetrahydroindazole-7-carboxamide is COc1ccc(-c2c3c(nn2-c2ccc(Cl)cc2Cl)[C@@H](C(=O)N[C@H](C)c2ccccc2)CCC3)cc1.
What is the InChIKey of (7S)-2-(2,4-dichlorophenyl)-3-(4-methoxyphenyl)-N-[(1R)-1-phenylethyl]-4,5,6,7-tetrahydroindazole-7-carboxamide?
The InChIKey is UOJNVMDRJADDBJ-KOSHJBKYSA-N. The full InChI is InChI=1S/C29H27Cl2N3O2/c1-18(19-7-4-3-5-8-19)32-29(35)24-10-6-9-23-27(24)33-34(26-16-13-21(30)17-25(26)31)28(23)20-11-14-22(36-2)15-12-20/h3-5,7-8,11-18,24H,6,9-10H2,1-2H3,(H,32,35)/t18-,24+/m1/s1.
What are the key properties of (7S)-2-(2,4-dichlorophenyl)-3-(4-methoxyphenyl)-N-[(1R)-1-phenylethyl]-4,5,6,7-tetrahydroindazole-7-carboxamide?
(7S)-2-(2,4-dichlorophenyl)-3-(4-methoxyphenyl)-N-[(1R)-1-phenylethyl]-4,5,6,7-tetrahydroindazole-7-carboxamide has a molecular weight of 520.46 g/mol, XLogP of 7.15, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (7S)-2-(2,4-dichlorophenyl)-3-(4-methoxyphenyl)-N-[(1R)-1-phenylethyl]-4,5,6,7-tetrahydroindazole-7-carboxamide is sourced from PubChem (CID 23633330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).