1-(4-fluorophenyl)-N-[2-(1H-indol-3-yl)-2-(4-methoxyphenyl)ethyl]-3,5-dimethylpyrazole-4-carboxamide

C29H27FN4O2 — CID 43020556

IUPAC1-(4-fluorophenyl)-N-[2-(1H-indol-3-yl)-2-(4-methoxyphenyl)ethyl]-3,5-dimethylpyrazole-4-carboxamide
SMILESCOc1ccc(C(CNC(=O)c2c(C)nn(-c3ccc(F)cc3)c2C)c2c[nH]c3ccccc23)cc1
InChIInChI=1S/C29H27FN4O2/c1-18-28(19(2)34(33-18)22-12-10-21(30)11-13-22)29(35)32-16-25(20-8-14-23(36-3)15-9-20)26-17-31-27-7-5-4-6-24(26)27/h4-15,17,25,31H,16H2,1-3H3,(H,32,35)
InChIKeyYQNBUAFYXZPKKP-UHFFFAOYSA-N
MW482.56 g/mol
LogP5.68
Rot. Bonds7

About 1-(4-fluorophenyl)-N-[2-(1H-indol-3-yl)-2-(4-methoxyphenyl)ethyl]-3,5-dimethylpyrazole-4-carboxamide

1-(4-fluorophenyl)-N-[2-(1H-indol-3-yl)-2-(4-methoxyphenyl)ethyl]-3,5-dimethylpyrazole-4-carboxamide (PubChem CID 43020556) has the molecular formula C29H27FN4O2 and a molecular weight of 482.56 g/mol. Its IUPAC name is 1-(4-fluorophenyl)-N-[2-(1H-indol-3-yl)-2-(4-methoxyphenyl)ethyl]-3,5-dimethylpyrazole-4-carboxamide.

Molecular Properties

Compound Name1-(4-fluorophenyl)-N-[2-(1H-indol-3-yl)-2-(4-methoxyphenyl)ethyl]-3,5-dimethylpyrazole-4-carboxamide
PubChem CID43020556
Molecular FormulaC29H27FN4O2
Molecular Weight482.56 g/mol
Exact Mass482.21
IUPAC Name1-(4-fluorophenyl)-N-[2-(1H-indol-3-yl)-2-(4-methoxyphenyl)ethyl]-3,5-dimethylpyrazole-4-carboxamide
SMILESCOc1ccc(C(CNC(=O)c2c(C)nn(-c3ccc(F)cc3)c2C)c2c[nH]c3ccccc23)cc1
InChIInChI=1S/C29H27FN4O2/c1-18-28(19(2)34(33-18)22-12-10-21(30)11-13-22)29(35)32-16-25(20-8-14-23(36-3)15-9-20)26-17-31-27-7-5-4-6-24(26)27/h4-15,17,25,31H,16H2,1-3H3,(H,32,35)
InChIKeyYQNBUAFYXZPKKP-UHFFFAOYSA-N
XLogP5.68
TPSA71.94 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.56
LogP ≤ 55.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2,5-difluoro-N-[2-(1H-indol-3-yl)-2-(4-methoxyphenyl)ethyl]benzamide
CID 43018386
N-[2-(1H-indol-3-yl)-2-(4-methoxyphenyl)ethyl]-1H-indazole-3-carboxamide
CID 43017319
3-fluoro-N-[2-(1H-indol-3-yl)-2-(4-methoxyphenyl)ethyl]benzamide
CID 43003893
2-(4-fluorophenoxy)-N-[2-(1H-indol-3-yl)-2-(4-methoxyphenyl)ethyl]acetamide
CID 17014560
N-[2-(1H-indol-3-yl)-2-(4-methoxyphenyl)ethyl]-2-methoxybenzamide
CID 17014418
N-[2-(1H-indol-3-yl)-2-(4-methoxyphenyl)ethyl]-5-methyl-1H-pyrazole-3-carboxamide
CID 60521295
N-[(2S)-2-(1H-indol-3-yl)-2-(4-methoxyphenyl)ethyl]propanamide
CID 31216063
N-[(2R)-2-(4-bromophenyl)-2-(1H-indol-3-yl)ethyl]-4-methoxybenzamide
CID 35124184
4-chloro-N-[(2S)-2-(1H-indol-3-yl)-2-(4-methoxyphenyl)ethyl]benzamide
CID 35128972
N-[2-(1H-indol-3-yl)-2-(4-methoxyphenyl)ethyl]-2-methoxy-5-methylbenzamide
CID 55395701
N-[(2S)-2-(1H-indol-3-yl)-2-(4-methoxyphenyl)ethyl]butanamide
CID 31818454
1-(2,4-dimethoxyphenyl)-3-[(2R)-2-(4-fluorophenyl)-2-(1H-indol-3-yl)ethyl]urea
CID 92875953

Frequently Asked Questions

What is the IUPAC name of 1-(4-fluorophenyl)-N-[2-(1H-indol-3-yl)-2-(4-methoxyphenyl)ethyl]-3,5-dimethylpyrazole-4-carboxamide?
The IUPAC name of 1-(4-fluorophenyl)-N-[2-(1H-indol-3-yl)-2-(4-methoxyphenyl)ethyl]-3,5-dimethylpyrazole-4-carboxamide (CID 43020556) is 1-(4-fluorophenyl)-N-[2-(1H-indol-3-yl)-2-(4-methoxyphenyl)ethyl]-3,5-dimethylpyrazole-4-carboxamide.
What is the SMILES notation for 1-(4-fluorophenyl)-N-[2-(1H-indol-3-yl)-2-(4-methoxyphenyl)ethyl]-3,5-dimethylpyrazole-4-carboxamide?
The canonical SMILES for 1-(4-fluorophenyl)-N-[2-(1H-indol-3-yl)-2-(4-methoxyphenyl)ethyl]-3,5-dimethylpyrazole-4-carboxamide is COc1ccc(C(CNC(=O)c2c(C)nn(-c3ccc(F)cc3)c2C)c2c[nH]c3ccccc23)cc1.
What is the InChIKey of 1-(4-fluorophenyl)-N-[2-(1H-indol-3-yl)-2-(4-methoxyphenyl)ethyl]-3,5-dimethylpyrazole-4-carboxamide?
The InChIKey is YQNBUAFYXZPKKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27FN4O2/c1-18-28(19(2)34(33-18)22-12-10-21(30)11-13-22)29(35)32-16-25(20-8-14-23(36-3)15-9-20)26-17-31-27-7-5-4-6-24(26)27/h4-15,17,25,31H,16H2,1-3H3,(H,32,35).
What are the key properties of 1-(4-fluorophenyl)-N-[2-(1H-indol-3-yl)-2-(4-methoxyphenyl)ethyl]-3,5-dimethylpyrazole-4-carboxamide?
1-(4-fluorophenyl)-N-[2-(1H-indol-3-yl)-2-(4-methoxyphenyl)ethyl]-3,5-dimethylpyrazole-4-carboxamide has a molecular weight of 482.56 g/mol, XLogP of 5.68, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-fluorophenyl)-N-[2-(1H-indol-3-yl)-2-(4-methoxyphenyl)ethyl]-3,5-dimethylpyrazole-4-carboxamide is sourced from PubChem (CID 43020556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).