N-(6-chloro-3-oxo-4H-1,4-benzoxazin-7-yl)-1-(4-chlorophenyl)pyrazole-4-carboxamide

C18H12Cl2N4O3 — CID 55774882

IUPACN-(6-chloro-3-oxo-4H-1,4-benzoxazin-7-yl)-1-(4-chlorophenyl)pyrazole-4-carboxamide
SMILESO=C1COc2cc(NC(=O)c3cnn(-c4ccc(Cl)cc4)c3)c(Cl)cc2N1
InChIInChI=1S/C18H12Cl2N4O3/c19-11-1-3-12(4-2-11)24-8-10(7-21-24)18(26)23-14-6-16-15(5-13(14)20)22-17(25)9-27-16/h1-8H,9H2,(H,22,25)(H,23,26)
InChIKeyDBKQKTUVZVLNJX-UHFFFAOYSA-N
MW403.23 g/mol
LogP3.76
Rot. Bonds3

About N-(6-chloro-3-oxo-4H-1,4-benzoxazin-7-yl)-1-(4-chlorophenyl)pyrazole-4-carboxamide

N-(6-chloro-3-oxo-4H-1,4-benzoxazin-7-yl)-1-(4-chlorophenyl)pyrazole-4-carboxamide (PubChem CID 55774882) has the molecular formula C18H12Cl2N4O3 and a molecular weight of 403.23 g/mol. Its IUPAC name is N-(6-chloro-3-oxo-4H-1,4-benzoxazin-7-yl)-1-(4-chlorophenyl)pyrazole-4-carboxamide.

Molecular Properties

Compound NameN-(6-chloro-3-oxo-4H-1,4-benzoxazin-7-yl)-1-(4-chlorophenyl)pyrazole-4-carboxamide
PubChem CID55774882
Molecular FormulaC18H12Cl2N4O3
Molecular Weight403.23 g/mol
Exact Mass402.03
IUPAC NameN-(6-chloro-3-oxo-4H-1,4-benzoxazin-7-yl)-1-(4-chlorophenyl)pyrazole-4-carboxamide
SMILESO=C1COc2cc(NC(=O)c3cnn(-c4ccc(Cl)cc4)c3)c(Cl)cc2N1
InChIInChI=1S/C18H12Cl2N4O3/c19-11-1-3-12(4-2-11)24-8-10(7-21-24)18(26)23-14-6-16-15(5-13(14)20)22-17(25)9-27-16/h1-8H,9H2,(H,22,25)(H,23,26)
InChIKeyDBKQKTUVZVLNJX-UHFFFAOYSA-N
XLogP3.76
TPSA85.25 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.23
LogP ≤ 53.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

1-(4-chlorophenyl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrazole-4-carboxamide
CID 50772918
N-[2-[(4-chlorobenzoyl)amino]phenyl]-3-oxo-4H-1,4-benzoxazine-7-carboxamide
CID 31966312
2-amino-N-(6-chloro-3-oxo-4H-1,4-benzoxazin-7-yl)acetamide
CID 43705147
N-(6-chloro-3-oxo-4H-1,4-benzoxazin-7-yl)-1-methylindole-2-carboxamide
CID 47062367
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
N-(6-chloro-3-oxo-4H-1,4-benzoxazin-7-yl)-3-(2-methylpropoxy)benzamide
CID 55620019
(E)-4-[(6-chloro-3-oxo-4H-1,4-benzoxazin-7-yl)amino]-4-oxobut-2-enoic acid
CID 60941243
3-oxo-N-[(1-phenylpyrazol-4-yl)methyl]-4H-1,4-benzoxazine-6-carboxamide
CID 17459376
N-(6-chloro-3-oxo-4H-1,4-benzoxazin-7-yl)-2-(difluoromethoxy)benzamide
CID 31906832
1-(4-bromophenyl)-N-(2-chloro-4-methylphenyl)pyrazole-4-carboxamide
CID 50772769
2-amino-N-(6-chloro-3-oxo-4H-1,4-benzoxazin-7-yl)-3-methylbutanamide
CID 43705148
2-amino-N-(6-chloro-3-oxo-4H-1,4-benzoxazin-7-yl)-2-ethylbutanamide
CID 79813771

Frequently Asked Questions

What is the IUPAC name of N-(6-chloro-3-oxo-4H-1,4-benzoxazin-7-yl)-1-(4-chlorophenyl)pyrazole-4-carboxamide?
The IUPAC name of N-(6-chloro-3-oxo-4H-1,4-benzoxazin-7-yl)-1-(4-chlorophenyl)pyrazole-4-carboxamide (CID 55774882) is N-(6-chloro-3-oxo-4H-1,4-benzoxazin-7-yl)-1-(4-chlorophenyl)pyrazole-4-carboxamide.
What is the SMILES notation for N-(6-chloro-3-oxo-4H-1,4-benzoxazin-7-yl)-1-(4-chlorophenyl)pyrazole-4-carboxamide?
The canonical SMILES for N-(6-chloro-3-oxo-4H-1,4-benzoxazin-7-yl)-1-(4-chlorophenyl)pyrazole-4-carboxamide is O=C1COc2cc(NC(=O)c3cnn(-c4ccc(Cl)cc4)c3)c(Cl)cc2N1.
What is the InChIKey of N-(6-chloro-3-oxo-4H-1,4-benzoxazin-7-yl)-1-(4-chlorophenyl)pyrazole-4-carboxamide?
The InChIKey is DBKQKTUVZVLNJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12Cl2N4O3/c19-11-1-3-12(4-2-11)24-8-10(7-21-24)18(26)23-14-6-16-15(5-13(14)20)22-17(25)9-27-16/h1-8H,9H2,(H,22,25)(H,23,26).
What are the key properties of N-(6-chloro-3-oxo-4H-1,4-benzoxazin-7-yl)-1-(4-chlorophenyl)pyrazole-4-carboxamide?
N-(6-chloro-3-oxo-4H-1,4-benzoxazin-7-yl)-1-(4-chlorophenyl)pyrazole-4-carboxamide has a molecular weight of 403.23 g/mol, XLogP of 3.76, 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-(4-chlorophenyl)pyrazole-4-carboxamide is sourced from PubChem (CID 55774882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).