2-[4-(difluoromethoxy)phenyl]-4-[2-(1H-indol-7-yl)acetyl]-5-methyl-4H-pyrazol-3-one

C21H17F2N3O3 — CID 147399468

IUPAC2-[4-(difluoromethoxy)phenyl]-4-[2-(1H-indol-7-yl)acetyl]-5-methyl-4H-pyrazol-3-one
SMILESCC1=NN(c2ccc(OC(F)F)cc2)C(=O)C1C(=O)Cc1cccc2cc[nH]c12
InChIInChI=1S/C21H17F2N3O3/c1-12-18(17(27)11-14-4-2-3-13-9-10-24-19(13)14)20(28)26(25-12)15-5-7-16(8-6-15)29-21(22)23/h2-10,18,21,24H,11H2,1H3
InChIKeyDOLQXNFYMHVWBV-UHFFFAOYSA-N
MW397.38 g/mol
LogP3.92
Rot. Bonds6

About 2-[4-(difluoromethoxy)phenyl]-4-[2-(1H-indol-7-yl)acetyl]-5-methyl-4H-pyrazol-3-one

2-[4-(difluoromethoxy)phenyl]-4-[2-(1H-indol-7-yl)acetyl]-5-methyl-4H-pyrazol-3-one (PubChem CID 147399468) has the molecular formula C21H17F2N3O3 and a molecular weight of 397.38 g/mol. Its IUPAC name is 2-[4-(difluoromethoxy)phenyl]-4-[2-(1H-indol-7-yl)acetyl]-5-methyl-4H-pyrazol-3-one.

Molecular Properties

Compound Name2-[4-(difluoromethoxy)phenyl]-4-[2-(1H-indol-7-yl)acetyl]-5-methyl-4H-pyrazol-3-one
PubChem CID147399468
Molecular FormulaC21H17F2N3O3
Molecular Weight397.38 g/mol
Exact Mass397.12
IUPAC Name2-[4-(difluoromethoxy)phenyl]-4-[2-(1H-indol-7-yl)acetyl]-5-methyl-4H-pyrazol-3-one
SMILESCC1=NN(c2ccc(OC(F)F)cc2)C(=O)C1C(=O)Cc1cccc2cc[nH]c12
InChIInChI=1S/C21H17F2N3O3/c1-12-18(17(27)11-14-4-2-3-13-9-10-24-19(13)14)20(28)26(25-12)15-5-7-16(8-6-15)29-21(22)23/h2-10,18,21,24H,11H2,1H3
InChIKeyDOLQXNFYMHVWBV-UHFFFAOYSA-N
XLogP3.92
TPSA74.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.38
LogP ≤ 53.92
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

4-[2-(3-chloro-5-methylphenyl)acetyl]-2-[4-(difluoromethoxy)phenyl]-5-methyl-4H-pyrazol-3-one
CID 167611267
N-(3-chloro-5-fluorophenyl)-1-[4-(difluoromethoxy)phenyl]-3-methyl-5-oxo-4H-pyrazole-4-carboxamide
CID 155311578
1-[4-(difluoromethoxy)phenyl]-3-methyl-5-oxo-4H-pyrazole-4-carbaldehyde
CID 155304034
N-[3-[cyclobutyl(difluoro)methyl]phenyl]-1-[4-(difluoromethoxy)phenyl]-3-methyl-5-oxo-4H-pyrazole-4-carboxamide
CID 155311274
N-(5-cyano-3-pyridinyl)-1-[4-(difluoromethoxy)phenyl]-3-methyl-5-oxo-4H-pyrazole-4-carboxamide
CID 155303763
CID 88907622
CID 88907622
N-(3-chloro-5-methoxyphenyl)-1-[4-(difluoromethoxy)phenyl]-N,3-dimethyl-5-oxo-4H-pyrazole-4-carboxamide
CID 139443242
4-[2-[3-(1,1-difluoroethyl)phenyl]acetyl]-2-[4-(difluoromethoxy)-3-(5-methyl-1H-1,2,4-triazol-3-yl)phenyl]-5-methyl-4H-pyrazol-3-one
CID 152891209
N-[3,4-bis[[tert-butyl(dimethyl)silyl]oxy]cyclohexyl]-1-[4-(difluoromethoxy)phenyl]-3-methyl-5-oxo-4H-pyrazole-4-carboxamide
CID 162719487
2-[4-(difluoromethoxy)-3-(5-methyl-1H-1,2,4-triazol-3-yl)phenyl]-4-[2-[3-(1,1-difluoropropyl)phenyl]acetyl]-5-methyl-4H-pyrazol-3-one
CID 162083632
5-methyl-2-phenyl-4-(2-pyridin-2-ylacetyl)-4H-pyrazol-3-one
CID 159568575
(4S)-4-butanoyl-5-methyl-2-phenyl-4H-pyrazol-3-one
CID 124577603

Frequently Asked Questions

What is the IUPAC name of 2-[4-(difluoromethoxy)phenyl]-4-[2-(1H-indol-7-yl)acetyl]-5-methyl-4H-pyrazol-3-one?
The IUPAC name of 2-[4-(difluoromethoxy)phenyl]-4-[2-(1H-indol-7-yl)acetyl]-5-methyl-4H-pyrazol-3-one (CID 147399468) is 2-[4-(difluoromethoxy)phenyl]-4-[2-(1H-indol-7-yl)acetyl]-5-methyl-4H-pyrazol-3-one.
What is the SMILES notation for 2-[4-(difluoromethoxy)phenyl]-4-[2-(1H-indol-7-yl)acetyl]-5-methyl-4H-pyrazol-3-one?
The canonical SMILES for 2-[4-(difluoromethoxy)phenyl]-4-[2-(1H-indol-7-yl)acetyl]-5-methyl-4H-pyrazol-3-one is CC1=NN(c2ccc(OC(F)F)cc2)C(=O)C1C(=O)Cc1cccc2cc[nH]c12.
What is the InChIKey of 2-[4-(difluoromethoxy)phenyl]-4-[2-(1H-indol-7-yl)acetyl]-5-methyl-4H-pyrazol-3-one?
The InChIKey is DOLQXNFYMHVWBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17F2N3O3/c1-12-18(17(27)11-14-4-2-3-13-9-10-24-19(13)14)20(28)26(25-12)15-5-7-16(8-6-15)29-21(22)23/h2-10,18,21,24H,11H2,1H3.
What are the key properties of 2-[4-(difluoromethoxy)phenyl]-4-[2-(1H-indol-7-yl)acetyl]-5-methyl-4H-pyrazol-3-one?
2-[4-(difluoromethoxy)phenyl]-4-[2-(1H-indol-7-yl)acetyl]-5-methyl-4H-pyrazol-3-one has a molecular weight of 397.38 g/mol, XLogP of 3.92, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(difluoromethoxy)phenyl]-4-[2-(1H-indol-7-yl)acetyl]-5-methyl-4H-pyrazol-3-one is sourced from PubChem (CID 147399468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).