N-[(4-fluoro-3-methylphenyl)methyl]-3-[2-(4-fluorophenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]propanamide

C21H21F2N3O2 — CID 25468011

IUPACN-[(4-fluoro-3-methylphenyl)methyl]-3-[2-(4-fluorophenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]propanamide
SMILESCc1cc(CNC(=O)CCc2c(C)[nH]n(-c3ccc(F)cc3)c2=O)ccc1F
InChIInChI=1S/C21H21F2N3O2/c1-13-11-15(3-9-19(13)23)12-24-20(27)10-8-18-14(2)25-26(21(18)28)17-6-4-16(22)5-7-17/h3-7,9,11,25H,8,10,12H2,1-2H3,(H,24,27)
InChIKeyFGTLLVLKXNWOQV-UHFFFAOYSA-N
MW385.41 g/mol
LogP3.31
Rot. Bonds6

About N-[(4-fluoro-3-methylphenyl)methyl]-3-[2-(4-fluorophenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]propanamide

N-[(4-fluoro-3-methylphenyl)methyl]-3-[2-(4-fluorophenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]propanamide (PubChem CID 25468011) has the molecular formula C21H21F2N3O2 and a molecular weight of 385.41 g/mol. Its IUPAC name is N-[(4-fluoro-3-methylphenyl)methyl]-3-[2-(4-fluorophenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]propanamide.

Molecular Properties

Compound NameN-[(4-fluoro-3-methylphenyl)methyl]-3-[2-(4-fluorophenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]propanamide
PubChem CID25468011
Molecular FormulaC21H21F2N3O2
Molecular Weight385.41 g/mol
Exact Mass385.16
IUPAC NameN-[(4-fluoro-3-methylphenyl)methyl]-3-[2-(4-fluorophenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]propanamide
SMILESCc1cc(CNC(=O)CCc2c(C)[nH]n(-c3ccc(F)cc3)c2=O)ccc1F
InChIInChI=1S/C21H21F2N3O2/c1-13-11-15(3-9-19(13)23)12-24-20(27)10-8-18-14(2)25-26(21(18)28)17-6-4-16(22)5-7-17/h3-7,9,11,25H,8,10,12H2,1-2H3,(H,24,27)
InChIKeyFGTLLVLKXNWOQV-UHFFFAOYSA-N
XLogP3.31
TPSA66.89 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.41
LogP ≤ 53.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-[(4-fluoro-3-methylphenyl)methyl]-3-(4-fluorophenyl)propanamide
CID 18129844
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3-[2-(4-fluorophenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]-N-[1-(2-hydroxyethyl)cyclopropyl]propanamide
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3-[2-(4-fluorophenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]-N-(2-methoxy-5-methylphenyl)propanamide
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N-[(4-fluoro-3-methylphenyl)methyl]-3-pyridin-4-ylpropanamide
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methyl 4-[(4-fluoro-3-methylphenyl)methylamino]-4-oxobutanoate
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2-(4-fluorophenyl)-5-methyl-4-(3-methylbutyl)-1H-pyrazol-3-one
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Frequently Asked Questions

What is the IUPAC name of N-[(4-fluoro-3-methylphenyl)methyl]-3-[2-(4-fluorophenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]propanamide?
The IUPAC name of N-[(4-fluoro-3-methylphenyl)methyl]-3-[2-(4-fluorophenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]propanamide (CID 25468011) is N-[(4-fluoro-3-methylphenyl)methyl]-3-[2-(4-fluorophenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]propanamide.
What is the SMILES notation for N-[(4-fluoro-3-methylphenyl)methyl]-3-[2-(4-fluorophenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]propanamide?
The canonical SMILES for N-[(4-fluoro-3-methylphenyl)methyl]-3-[2-(4-fluorophenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]propanamide is Cc1cc(CNC(=O)CCc2c(C)[nH]n(-c3ccc(F)cc3)c2=O)ccc1F.
What is the InChIKey of N-[(4-fluoro-3-methylphenyl)methyl]-3-[2-(4-fluorophenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]propanamide?
The InChIKey is FGTLLVLKXNWOQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21F2N3O2/c1-13-11-15(3-9-19(13)23)12-24-20(27)10-8-18-14(2)25-26(21(18)28)17-6-4-16(22)5-7-17/h3-7,9,11,25H,8,10,12H2,1-2H3,(H,24,27).
What are the key properties of N-[(4-fluoro-3-methylphenyl)methyl]-3-[2-(4-fluorophenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]propanamide?
N-[(4-fluoro-3-methylphenyl)methyl]-3-[2-(4-fluorophenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]propanamide has a molecular weight of 385.41 g/mol, XLogP of 3.31, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-fluoro-3-methylphenyl)methyl]-3-[2-(4-fluorophenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]propanamide is sourced from PubChem (CID 25468011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).