N-(6-chloro-3-oxo-4H-1,4-benzoxazin-7-yl)-1-(2-fluorophenyl)-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carboxamide

C21H16ClFN4O3 — CID 39416892

IUPACN-(6-chloro-3-oxo-4H-1,4-benzoxazin-7-yl)-1-(2-fluorophenyl)-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carboxamide
SMILESO=C1COc2cc(NC(=O)c3nn(-c4ccccc4F)c4c3CCC4)c(Cl)cc2N1
InChIInChI=1S/C21H16ClFN4O3/c22-12-8-15-18(30-10-19(28)24-15)9-14(12)25-21(29)20-11-4-3-7-16(11)27(26-20)17-6-2-1-5-13(17)23/h1-2,5-6,8-9H,3-4,7,10H2,(H,24,28)(H,25,29)
InChIKeySLKLEWCWCGJUHX-UHFFFAOYSA-N
MW426.84 g/mol
LogP3.74
Rot. Bonds3

About N-(6-chloro-3-oxo-4H-1,4-benzoxazin-7-yl)-1-(2-fluorophenyl)-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carboxamide

N-(6-chloro-3-oxo-4H-1,4-benzoxazin-7-yl)-1-(2-fluorophenyl)-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carboxamide (PubChem CID 39416892) has the molecular formula C21H16ClFN4O3 and a molecular weight of 426.84 g/mol. Its IUPAC name is N-(6-chloro-3-oxo-4H-1,4-benzoxazin-7-yl)-1-(2-fluorophenyl)-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carboxamide.

Molecular Properties

Compound NameN-(6-chloro-3-oxo-4H-1,4-benzoxazin-7-yl)-1-(2-fluorophenyl)-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carboxamide
PubChem CID39416892
Molecular FormulaC21H16ClFN4O3
Molecular Weight426.84 g/mol
Exact Mass426.09
IUPAC NameN-(6-chloro-3-oxo-4H-1,4-benzoxazin-7-yl)-1-(2-fluorophenyl)-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carboxamide
SMILESO=C1COc2cc(NC(=O)c3nn(-c4ccccc4F)c4c3CCC4)c(Cl)cc2N1
InChIInChI=1S/C21H16ClFN4O3/c22-12-8-15-18(30-10-19(28)24-15)9-14(12)25-21(29)20-11-4-3-7-16(11)27(26-20)17-6-2-1-5-13(17)23/h1-2,5-6,8-9H,3-4,7,10H2,(H,24,28)(H,25,29)
InChIKeySLKLEWCWCGJUHX-UHFFFAOYSA-N
XLogP3.74
TPSA85.25 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.84
LogP ≤ 53.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

1-(4-fluorophenyl)-N-(3-oxo-4H-1,4-benzoxazin-6-yl)-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carboxamide
CID 24610301
1-(4-chloro-2-fluorophenyl)-N-(2-hydroxyphenyl)-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carboxamide
CID 166343753
1-(2-fluorophenyl)-N-(4-iodo-2-methylphenyl)-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carboxamide
CID 55688233
N-(2-fluoro-5-methylphenyl)-1-(2-fluorophenyl)-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carboxamide
CID 39286728
N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1-(2-fluorophenyl)-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carboxamide
CID 55687997
methyl 4-fluoro-3-[[1-(2-fluorophenyl)-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carbonyl]amino]benzoate
CID 78873460
N-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-1-(4-fluorophenyl)-4,5,6,7-tetrahydroindazole-3-carboxamide
CID 41223258
N-(2-chloro-4-fluorophenyl)-1-phenyl-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carboxamide
CID 25490165
N-[3-chloro-4-(diethylcarbamoyl)phenyl]-1-(2-fluorophenyl)-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carboxamide
CID 39469992
N-(3-acetylphenyl)-1-(2-fluorophenyl)-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carboxamide
CID 39040435
N'-(2,3-dihydro-1,4-benzodioxine-3-carbonyl)-1-(2-fluorophenyl)-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carbohydrazide
CID 46452896
1-(2-fluorophenyl)-N-[3-(5-methylpyrazol-1-yl)phenyl]-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carboxamide
CID 166203684

Frequently Asked Questions

What is the IUPAC name of N-(6-chloro-3-oxo-4H-1,4-benzoxazin-7-yl)-1-(2-fluorophenyl)-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carboxamide?
The IUPAC name of N-(6-chloro-3-oxo-4H-1,4-benzoxazin-7-yl)-1-(2-fluorophenyl)-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carboxamide (CID 39416892) is N-(6-chloro-3-oxo-4H-1,4-benzoxazin-7-yl)-1-(2-fluorophenyl)-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carboxamide.
What is the SMILES notation for N-(6-chloro-3-oxo-4H-1,4-benzoxazin-7-yl)-1-(2-fluorophenyl)-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carboxamide?
The canonical SMILES for N-(6-chloro-3-oxo-4H-1,4-benzoxazin-7-yl)-1-(2-fluorophenyl)-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carboxamide is O=C1COc2cc(NC(=O)c3nn(-c4ccccc4F)c4c3CCC4)c(Cl)cc2N1.
What is the InChIKey of N-(6-chloro-3-oxo-4H-1,4-benzoxazin-7-yl)-1-(2-fluorophenyl)-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carboxamide?
The InChIKey is SLKLEWCWCGJUHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16ClFN4O3/c22-12-8-15-18(30-10-19(28)24-15)9-14(12)25-21(29)20-11-4-3-7-16(11)27(26-20)17-6-2-1-5-13(17)23/h1-2,5-6,8-9H,3-4,7,10H2,(H,24,28)(H,25,29).
What are the key properties of N-(6-chloro-3-oxo-4H-1,4-benzoxazin-7-yl)-1-(2-fluorophenyl)-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carboxamide?
N-(6-chloro-3-oxo-4H-1,4-benzoxazin-7-yl)-1-(2-fluorophenyl)-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carboxamide has a molecular weight of 426.84 g/mol, XLogP of 3.74, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6-chloro-3-oxo-4H-1,4-benzoxazin-7-yl)-1-(2-fluorophenyl)-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carboxamide is sourced from PubChem (CID 39416892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).