1-(1-benzylindol-6-yl)-N-[3-(1,1-difluoroethyl)phenyl]-3-methyl-5-oxo-4H-pyrazole-4-carboxamide

C28H24F2N4O2 — CID 139443043

IUPAC1-(1-benzylindol-6-yl)-N-[3-(1,1-difluoroethyl)phenyl]-3-methyl-5-oxo-4H-pyrazole-4-carboxamide
SMILESCC1=NN(c2ccc3ccn(Cc4ccccc4)c3c2)C(=O)C1C(=O)Nc1cccc(C(C)(F)F)c1
InChIInChI=1S/C28H24F2N4O2/c1-18-25(26(35)31-22-10-6-9-21(15-22)28(2,29)30)27(36)34(32-18)23-12-11-20-13-14-33(24(20)16-23)17-19-7-4-3-5-8-19/h3-16,25H,17H2,1-2H3,(H,31,35)
InChIKeyCFNOMDPJSIJEJD-UHFFFAOYSA-N
MW486.52 g/mol
LogP5.78
Rot. Bonds6

About 1-(1-benzylindol-6-yl)-N-[3-(1,1-difluoroethyl)phenyl]-3-methyl-5-oxo-4H-pyrazole-4-carboxamide

1-(1-benzylindol-6-yl)-N-[3-(1,1-difluoroethyl)phenyl]-3-methyl-5-oxo-4H-pyrazole-4-carboxamide (PubChem CID 139443043) has the molecular formula C28H24F2N4O2 and a molecular weight of 486.52 g/mol. Its IUPAC name is 1-(1-benzylindol-6-yl)-N-[3-(1,1-difluoroethyl)phenyl]-3-methyl-5-oxo-4H-pyrazole-4-carboxamide.

Molecular Properties

Compound Name1-(1-benzylindol-6-yl)-N-[3-(1,1-difluoroethyl)phenyl]-3-methyl-5-oxo-4H-pyrazole-4-carboxamide
PubChem CID139443043
Molecular FormulaC28H24F2N4O2
Molecular Weight486.52 g/mol
Exact Mass486.19
IUPAC Name1-(1-benzylindol-6-yl)-N-[3-(1,1-difluoroethyl)phenyl]-3-methyl-5-oxo-4H-pyrazole-4-carboxamide
SMILESCC1=NN(c2ccc3ccn(Cc4ccccc4)c3c2)C(=O)C1C(=O)Nc1cccc(C(C)(F)F)c1
InChIInChI=1S/C28H24F2N4O2/c1-18-25(26(35)31-22-10-6-9-21(15-22)28(2,29)30)27(36)34(32-18)23-12-11-20-13-14-33(24(20)16-23)17-19-7-4-3-5-8-19/h3-16,25H,17H2,1-2H3,(H,31,35)
InChIKeyCFNOMDPJSIJEJD-UHFFFAOYSA-N
XLogP5.78
TPSA66.70 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.52
LogP ≤ 55.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

N-[3-(1,1-difluoroethyl)phenyl]-3-methyl-1-[3-[3-(methylamino)prop-1-ynyl]phenyl]-5-oxo-4H-pyrazole-4-carboxamide
CID 139443205
1-(3-bromo-5-iodophenyl)-N-[3-(1,1-difluoroethyl)phenyl]-3-methyl-5-oxo-4H-pyrazole-4-carboxamide
CID 155303125
N-[3-(1,1-difluoroethyl)phenyl]-3-methyl-1-[3-(5-methyl-1,3-oxazol-2-yl)phenyl]-5-oxo-4H-pyrazole-4-carboxamide
CID 139443002
1-[3-[(4-chlorophenyl)methyl]-4-methoxy-5-phenylphenyl]-N-[3-(1,1-difluoroethyl)phenyl]-3-methyl-5-oxo-4H-pyrazole-4-carboxamide
CID 155311354
2-[(4R)-3-methyl-5-oxo-1-phenyl-4H-pyrazol-4-yl]-2-oxo-N-[3-(trifluoromethyl)phenyl]acetamide
CID 124632165
N-[3-(1,1-difluoroethyl)phenyl]-1-[3-[(1Z,3Z,5E)-9-hydroxy-5-bicyclo[8.2.0]dodeca-1,3,5-trienyl]-4-methoxyphenyl]-3-methyl-5-oxo-4H-pyrazole-4-carboxamide
CID 155721653
3-methyl-5-oxo-1-phenyl-N-pyridin-4-yl-4H-pyrazole-4-carboxamide
CID 139433268
N-[3-[cyclobutyl(difluoro)methyl]phenyl]-1-[4-(difluoromethoxy)phenyl]-3-methyl-5-oxo-4H-pyrazole-4-carboxamide
CID 155311274
N-[3-(1,1-difluoropropyl)phenyl]-1-(2-fluoro-4-methoxyphenyl)-3-methyl-5-oxo-4H-pyrazole-4-carboxamide
CID 155303769
N-[3-[1,1-difluoro-2-(methylamino)-2-oxoethyl]phenyl]-1-[4-(1-fluoroethoxy)-3-pyridin-2-ylphenyl]-3-methyl-5-oxo-4H-pyrazole-4-carboxamide
CID 155721609
3-methyl-5-oxo-1-phenyl-N-(3-pyrimidin-5-ylphenyl)-4H-pyrazole-4-carboxamide
CID 139433221
N-[3-[1,1-difluoro-2-(methylamino)-2-oxoethyl]phenyl]-1-[4-(1-fluoroethoxy)-3-pyridin-2-ylphenyl]-3-methyl-5-oxo-4H-pyrazole-4-carboxamide;ethane;methanol;molecular hydrogen
CID 155721608

Frequently Asked Questions

What is the IUPAC name of 1-(1-benzylindol-6-yl)-N-[3-(1,1-difluoroethyl)phenyl]-3-methyl-5-oxo-4H-pyrazole-4-carboxamide?
The IUPAC name of 1-(1-benzylindol-6-yl)-N-[3-(1,1-difluoroethyl)phenyl]-3-methyl-5-oxo-4H-pyrazole-4-carboxamide (CID 139443043) is 1-(1-benzylindol-6-yl)-N-[3-(1,1-difluoroethyl)phenyl]-3-methyl-5-oxo-4H-pyrazole-4-carboxamide.
What is the SMILES notation for 1-(1-benzylindol-6-yl)-N-[3-(1,1-difluoroethyl)phenyl]-3-methyl-5-oxo-4H-pyrazole-4-carboxamide?
The canonical SMILES for 1-(1-benzylindol-6-yl)-N-[3-(1,1-difluoroethyl)phenyl]-3-methyl-5-oxo-4H-pyrazole-4-carboxamide is CC1=NN(c2ccc3ccn(Cc4ccccc4)c3c2)C(=O)C1C(=O)Nc1cccc(C(C)(F)F)c1.
What is the InChIKey of 1-(1-benzylindol-6-yl)-N-[3-(1,1-difluoroethyl)phenyl]-3-methyl-5-oxo-4H-pyrazole-4-carboxamide?
The InChIKey is CFNOMDPJSIJEJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24F2N4O2/c1-18-25(26(35)31-22-10-6-9-21(15-22)28(2,29)30)27(36)34(32-18)23-12-11-20-13-14-33(24(20)16-23)17-19-7-4-3-5-8-19/h3-16,25H,17H2,1-2H3,(H,31,35).
What are the key properties of 1-(1-benzylindol-6-yl)-N-[3-(1,1-difluoroethyl)phenyl]-3-methyl-5-oxo-4H-pyrazole-4-carboxamide?
1-(1-benzylindol-6-yl)-N-[3-(1,1-difluoroethyl)phenyl]-3-methyl-5-oxo-4H-pyrazole-4-carboxamide has a molecular weight of 486.52 g/mol, XLogP of 5.78, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-benzylindol-6-yl)-N-[3-(1,1-difluoroethyl)phenyl]-3-methyl-5-oxo-4H-pyrazole-4-carboxamide is sourced from PubChem (CID 139443043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).