N-[2-(5-chloro-1H-indol-3-yl)ethyl]-1-methyl-5-phenylpyrazole-3-carboxamide

C42H38Cl2N8O2 — CID 158513602

IUPACN-[2-(5-chloro-1H-indol-3-yl)ethyl]-1-methyl-5-phenylpyrazole-3-carboxamide
SMILESCn1nc(C(=O)NCCc2c[nH]c3ccc(Cl)cc23)cc1-c1ccccc1.Cn1nc(C(=O)NCCc2c[nH]c3ccc(Cl)cc23)cc1-c1ccccc1
InChIInChI=1S/2C21H19ClN4O/c2*1-26-20(14-5-3-2-4-6-14)12-19(25-26)21(27)23-10-9-15-13-24-18-8-7-16(22)11-17(15)18/h2*2-8,11-13,24H,9-10H2,1H3,(H,23,27)
InChIKeyHLIZCGKKXDMNFT-UHFFFAOYSA-N
MW757.73 g/mol
LogP8.39
Rot. Bonds10

About N-[2-(5-chloro-1H-indol-3-yl)ethyl]-1-methyl-5-phenylpyrazole-3-carboxamide

N-[2-(5-chloro-1H-indol-3-yl)ethyl]-1-methyl-5-phenylpyrazole-3-carboxamide (PubChem CID 158513602) has the molecular formula C42H38Cl2N8O2 and a molecular weight of 757.73 g/mol. Its IUPAC name is N-[2-(5-chloro-1H-indol-3-yl)ethyl]-1-methyl-5-phenylpyrazole-3-carboxamide.

Molecular Properties

Compound NameN-[2-(5-chloro-1H-indol-3-yl)ethyl]-1-methyl-5-phenylpyrazole-3-carboxamide
PubChem CID158513602
Molecular FormulaC42H38Cl2N8O2
Molecular Weight757.73 g/mol
Exact Mass756.25
IUPAC NameN-[2-(5-chloro-1H-indol-3-yl)ethyl]-1-methyl-5-phenylpyrazole-3-carboxamide
SMILESCn1nc(C(=O)NCCc2c[nH]c3ccc(Cl)cc23)cc1-c1ccccc1.Cn1nc(C(=O)NCCc2c[nH]c3ccc(Cl)cc23)cc1-c1ccccc1
InChIInChI=1S/2C21H19ClN4O/c2*1-26-20(14-5-3-2-4-6-14)12-19(25-26)21(27)23-10-9-15-13-24-18-8-7-16(22)11-17(15)18/h2*2-8,11-13,24H,9-10H2,1H3,(H,23,27)
InChIKeyHLIZCGKKXDMNFT-UHFFFAOYSA-N
XLogP8.39
TPSA125.42 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500757.73
LogP ≤ 58.39
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Related Compounds

2-tert-butyl-1'-(3-chloro-1H-indole-5-carbonyl)spiro[4,6-dihydropyrazolo[3,4-c]pyridine-5,4'-piperidine]-7-one
CID 56967949
2-tert-butyl-1'-(3-chloro-1H-indole-6-carbonyl)spiro[4,6-dihydropyrazolo[3,4-c]pyridine-5,4'-piperidine]-7-one
CID 56967950
N-[4-(4-butanoyl-5-methylpyrazol-1-yl)phenyl]-5-chloro-1-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]indole-3-carboxamide
CID 66576298
N-[4-(4-butanoyl-5-methylpyrazol-1-yl)phenyl]-5-chloro-6-fluoro-1-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]indole-3-carboxamide
CID 66576451
N-[4-(4-butanoyl-5-methylpyrazol-1-yl)cyclohexyl]-5-chloro-1-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]indole-3-carboxamide
CID 74220534
1-(3-chlorophenyl)-2-[(1,5-dimethyl-1H-pyrazol-3-yl)carbonyl]-2,3,4,9-tetrahydro-1H-beta-carboline
CID 16189146
1-(4-chlorophenyl)-N-[4-[[4-(1H-indol-3-yl)piperidin-1-yl]methyl]cyclohexyl]-5-propylpyrazole-4-carboxamide
CID 44534463
5-(2-chlorophenyl)-1-(3-chlorophenyl)-N-[4-[[4-(1H-indol-3-yl)piperidin-1-yl]methyl]cyclohexyl]pyrazole-3-carboxamide
CID 44534591
5-(2-chlorophenyl)-N-[4-[[4-(1H-indol-3-yl)piperidin-1-yl]methyl]cyclohexyl]-1-phenylpyrazole-4-carboxamide
CID 44534613
N-[4-[[4-(1H-indol-3-yl)piperidin-1-yl]methyl]cyclohexyl]-5-propyl-1-(2,4,6-trichlorophenyl)pyrazole-4-carboxamide
CID 44534655
N-[4-(4-butanoyl-5-methylpyrazol-1-yl)phenyl]-5-chloro-1-[2-[4-[2-(dimethylamino)-2-oxoethyl]piperazin-1-yl]-2-oxoethyl]indole-3-carboxamide
CID 118711191
5-chloro-1-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-N-[4-(5-methyl-4-propanoylpyrazol-1-yl)phenyl]indole-3-carboxamide
CID 118711192

Frequently Asked Questions

What is the IUPAC name of N-[2-(5-chloro-1H-indol-3-yl)ethyl]-1-methyl-5-phenylpyrazole-3-carboxamide?
The IUPAC name of N-[2-(5-chloro-1H-indol-3-yl)ethyl]-1-methyl-5-phenylpyrazole-3-carboxamide (CID 158513602) is N-[2-(5-chloro-1H-indol-3-yl)ethyl]-1-methyl-5-phenylpyrazole-3-carboxamide.
What is the SMILES notation for N-[2-(5-chloro-1H-indol-3-yl)ethyl]-1-methyl-5-phenylpyrazole-3-carboxamide?
The canonical SMILES for N-[2-(5-chloro-1H-indol-3-yl)ethyl]-1-methyl-5-phenylpyrazole-3-carboxamide is Cn1nc(C(=O)NCCc2c[nH]c3ccc(Cl)cc23)cc1-c1ccccc1.Cn1nc(C(=O)NCCc2c[nH]c3ccc(Cl)cc23)cc1-c1ccccc1.
What is the InChIKey of N-[2-(5-chloro-1H-indol-3-yl)ethyl]-1-methyl-5-phenylpyrazole-3-carboxamide?
The InChIKey is HLIZCGKKXDMNFT-UHFFFAOYSA-N. The full InChI is InChI=1S/2C21H19ClN4O/c2*1-26-20(14-5-3-2-4-6-14)12-19(25-26)21(27)23-10-9-15-13-24-18-8-7-16(22)11-17(15)18/h2*2-8,11-13,24H,9-10H2,1H3,(H,23,27).
What are the key properties of N-[2-(5-chloro-1H-indol-3-yl)ethyl]-1-methyl-5-phenylpyrazole-3-carboxamide?
N-[2-(5-chloro-1H-indol-3-yl)ethyl]-1-methyl-5-phenylpyrazole-3-carboxamide has a molecular weight of 757.73 g/mol, XLogP of 8.39, 10 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(5-chloro-1H-indol-3-yl)ethyl]-1-methyl-5-phenylpyrazole-3-carboxamide is sourced from PubChem (CID 158513602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).