6-[4-chloro-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-7-fluoro-2-methyl-5-nitro-4H-1,4-benzoxazin-3-one

C14H9ClF4N4O4 — CID 23502534

IUPAC6-[4-chloro-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-7-fluoro-2-methyl-5-nitro-4H-1,4-benzoxazin-3-one
SMILESCC1Oc2cc(F)c(-c3nn(C)c(C(F)(F)F)c3Cl)c([N+](=O)[O-])c2NC1=O
InChIInChI=1S/C14H9ClF4N4O4/c1-4-13(24)20-9-6(27-4)3-5(16)7(11(9)23(25)26)10-8(15)12(14(17,18)19)22(2)21-10/h3-4H,1-2H3,(H,20,24)
InChIKeyGYDDDQFLJLCVBR-UHFFFAOYSA-N
MW408.70 g/mol
LogP3.53
Rot. Bonds2

About 6-[4-chloro-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-7-fluoro-2-methyl-5-nitro-4H-1,4-benzoxazin-3-one

6-[4-chloro-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-7-fluoro-2-methyl-5-nitro-4H-1,4-benzoxazin-3-one (PubChem CID 23502534) has the molecular formula C14H9ClF4N4O4 and a molecular weight of 408.70 g/mol. Its IUPAC name is 6-[4-chloro-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-7-fluoro-2-methyl-5-nitro-4H-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name6-[4-chloro-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-7-fluoro-2-methyl-5-nitro-4H-1,4-benzoxazin-3-one
PubChem CID23502534
Molecular FormulaC14H9ClF4N4O4
Molecular Weight408.70 g/mol
Exact Mass408.02
IUPAC Name6-[4-chloro-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-7-fluoro-2-methyl-5-nitro-4H-1,4-benzoxazin-3-one
SMILESCC1Oc2cc(F)c(-c3nn(C)c(C(F)(F)F)c3Cl)c([N+](=O)[O-])c2NC1=O
InChIInChI=1S/C14H9ClF4N4O4/c1-4-13(24)20-9-6(27-4)3-5(16)7(11(9)23(25)26)10-8(15)12(14(17,18)19)22(2)21-10/h3-4H,1-2H3,(H,20,24)
InChIKeyGYDDDQFLJLCVBR-UHFFFAOYSA-N
XLogP3.53
TPSA99.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.70
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

8-[4-Chloro-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-7-fluoro-4-oxa-1,10-diazatricyclo[7.3.1.05,13]trideca-5,7,9(13)-triene-2,11-dione
CID 12993821
6-(4-chloro-1-methyl-5-(trifluoromethyl)-1H-pyrazol-3-yl)-7-fluoro-2H-1,4-benzoxazin-3(4H)-one
CID 19436768
4-Chloro-3-[7-fluoro-5-(2-chloropropionylamino)-2H-1,4-benzoxazine-3(4H)-on-6yl]-1-methyl-5-difluoromethoxy-1H-pyrazole
CID 23502528
5-(2-Chloroacetylamino)-6-[4-chloro-1-methyl-5-(trifluoromethyl)-1H-pyrazol-3-yl]-7-fluoro-2H-1,4-benzoxazine-3(4H)-one
CID 23502530
6-[4-chloro-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-7-fluoro-2-methyl-4H-1,4-benzoxazin-3-one
CID 23502531
5-(2-Bromoisobutyrylamino)-6-[4chloro-1-methyl-5-(trifluoromethyl)-1H-pyrazol-3-yl]-7-fluoro-2H-1,4benzoxazine-3(4H)-one
CID 23502532
5-Amino-7-fluoro-6-[4-chloro-1-methyl-5-(trifluoromethyl)-1H-pyrazol-3-yl]-2H-1,4-benzoxazine-3(4H)-one
CID 23502536
5-amino-6-[4-chloro-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-7-fluoro-2-methyl-4H-1,4-benzoxazin-3-one
CID 23502538
(2R)-5-amino-6-[4-chloro-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-7-fluoro-2-methyl-4H-1,4-benzoxazin-3-one
CID 23514948
(2R)-6-[4-chloro-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-7-fluoro-2-methyl-4H-1,4-benzoxazin-3-one
CID 23514949
(2R)-6-[4-chloro-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-7-fluoro-2-methyl-5-nitro-4H-1,4-benzoxazin-3-one
CID 23514950
5-amino-6-[4-chloro-5-(difluoromethoxy)-1-methylpyrazol-3-yl]-7-fluoro-4H-1,4-benzoxazin-3-one
CID 53979058

Frequently Asked Questions

What is the IUPAC name of 6-[4-chloro-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-7-fluoro-2-methyl-5-nitro-4H-1,4-benzoxazin-3-one?
The IUPAC name of 6-[4-chloro-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-7-fluoro-2-methyl-5-nitro-4H-1,4-benzoxazin-3-one (CID 23502534) is 6-[4-chloro-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-7-fluoro-2-methyl-5-nitro-4H-1,4-benzoxazin-3-one.
What is the SMILES notation for 6-[4-chloro-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-7-fluoro-2-methyl-5-nitro-4H-1,4-benzoxazin-3-one?
The canonical SMILES for 6-[4-chloro-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-7-fluoro-2-methyl-5-nitro-4H-1,4-benzoxazin-3-one is CC1Oc2cc(F)c(-c3nn(C)c(C(F)(F)F)c3Cl)c([N+](=O)[O-])c2NC1=O.
What is the InChIKey of 6-[4-chloro-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-7-fluoro-2-methyl-5-nitro-4H-1,4-benzoxazin-3-one?
The InChIKey is GYDDDQFLJLCVBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9ClF4N4O4/c1-4-13(24)20-9-6(27-4)3-5(16)7(11(9)23(25)26)10-8(15)12(14(17,18)19)22(2)21-10/h3-4H,1-2H3,(H,20,24).
What are the key properties of 6-[4-chloro-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-7-fluoro-2-methyl-5-nitro-4H-1,4-benzoxazin-3-one?
6-[4-chloro-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-7-fluoro-2-methyl-5-nitro-4H-1,4-benzoxazin-3-one has a molecular weight of 408.70 g/mol, XLogP of 3.53, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-chloro-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-7-fluoro-2-methyl-5-nitro-4H-1,4-benzoxazin-3-one is sourced from PubChem (CID 23502534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).