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

C14H11ClF4N4O2 — CID 23514948

IUPAC(2R)-5-amino-6-[4-chloro-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-7-fluoro-2-methyl-4H-1,4-benzoxazin-3-one
SMILESC[C@H]1Oc2cc(F)c(-c3nn(C)c(C(F)(F)F)c3Cl)c(N)c2NC1=O
InChIInChI=1S/C14H11ClF4N4O2/c1-4-13(24)21-10-6(25-4)3-5(16)7(9(10)20)11-8(15)12(14(17,18)19)23(2)22-11/h3-4H,20H2,1-2H3,(H,21,24)/t4-/m1/s1
InChIKeyCDGNDZITRLSMEH-SCSAIBSYSA-N
MW378.71 g/mol
LogP3.20
Rot. Bonds1

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

(2R)-5-amino-6-[4-chloro-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-7-fluoro-2-methyl-4H-1,4-benzoxazin-3-one (PubChem CID 23514948) has the molecular formula C14H11ClF4N4O2 and a molecular weight of 378.71 g/mol. Its IUPAC name is (2R)-5-amino-6-[4-chloro-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-7-fluoro-2-methyl-4H-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name(2R)-5-amino-6-[4-chloro-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-7-fluoro-2-methyl-4H-1,4-benzoxazin-3-one
PubChem CID23514948
Molecular FormulaC14H11ClF4N4O2
Molecular Weight378.71 g/mol
Exact Mass378.05
IUPAC Name(2R)-5-amino-6-[4-chloro-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-7-fluoro-2-methyl-4H-1,4-benzoxazin-3-one
SMILESC[C@H]1Oc2cc(F)c(-c3nn(C)c(C(F)(F)F)c3Cl)c(N)c2NC1=O
InChIInChI=1S/C14H11ClF4N4O2/c1-4-13(24)21-10-6(25-4)3-5(16)7(9(10)20)11-8(15)12(14(17,18)19)23(2)22-11/h3-4H,20H2,1-2H3,(H,21,24)/t4-/m1/s1
InChIKeyCDGNDZITRLSMEH-SCSAIBSYSA-N
XLogP3.20
TPSA82.17 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.71
LogP ≤ 53.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', '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)pyrazol-3-yl]-7-fluoro-4-propan-2-ylsulfanyl-1,4-benzoxazin-3-one
CID 15544300
4-chloro-3-(8 chloro-6-fluoro-2-methyl-2H-1,4-benzoxazine-3-one-5-yl)-5-difluoromethoxy-1-methyl-1H-pyrazole
CID 18519629
7-(4-chloro-1-methyl-5-(trifluoromethyl)-1H-pyrazol-3-yl)-6-fluoro-2H-1,4-benzoxazin-3(4H)-one
CID 19436759
6-[4-Chloro-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-7-fluoro-4-prop-2-ynyl-1,4-benzoxazin-3-one
CID 19436767
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
6-[4-chloro-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-7-fluoro-2-methyl-5-nitro-4H-1,4-benzoxazin-3-one
CID 23502534
5-Amino-7-fluoro-6-[4-chloro-1-methyl-5-(trifluoromethyl)-1H-pyrazol-3-yl]-2H-1,4-benzoxazine-3(4H)-one
CID 23502536

Frequently Asked Questions

What is the IUPAC name of (2R)-5-amino-6-[4-chloro-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-7-fluoro-2-methyl-4H-1,4-benzoxazin-3-one?
The IUPAC name of (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) is (2R)-5-amino-6-[4-chloro-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-7-fluoro-2-methyl-4H-1,4-benzoxazin-3-one.
What is the SMILES notation for (2R)-5-amino-6-[4-chloro-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-7-fluoro-2-methyl-4H-1,4-benzoxazin-3-one?
The canonical SMILES for (2R)-5-amino-6-[4-chloro-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-7-fluoro-2-methyl-4H-1,4-benzoxazin-3-one is C[C@H]1Oc2cc(F)c(-c3nn(C)c(C(F)(F)F)c3Cl)c(N)c2NC1=O.
What is the InChIKey of (2R)-5-amino-6-[4-chloro-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-7-fluoro-2-methyl-4H-1,4-benzoxazin-3-one?
The InChIKey is CDGNDZITRLSMEH-SCSAIBSYSA-N. The full InChI is InChI=1S/C14H11ClF4N4O2/c1-4-13(24)21-10-6(25-4)3-5(16)7(9(10)20)11-8(15)12(14(17,18)19)23(2)22-11/h3-4H,20H2,1-2H3,(H,21,24)/t4-/m1/s1.
What are the key properties of (2R)-5-amino-6-[4-chloro-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-7-fluoro-2-methyl-4H-1,4-benzoxazin-3-one?
(2R)-5-amino-6-[4-chloro-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-7-fluoro-2-methyl-4H-1,4-benzoxazin-3-one has a molecular weight of 378.71 g/mol, XLogP of 3.20, 1 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-5-amino-6-[4-chloro-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-7-fluoro-2-methyl-4H-1,4-benzoxazin-3-one is sourced from PubChem (CID 23514948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).