6-chloro-8-methyl-2-[1-phenyl-3-(trifluoromethyl)pyrazol-5-yl]-4H-3,1-benzoxazine

C19H13ClF3N3O — CID 141169254

IUPAC6-chloro-8-methyl-2-[1-phenyl-3-(trifluoromethyl)pyrazol-5-yl]-4H-3,1-benzoxazine
SMILESCc1cc(Cl)cc2c1N=C(c1cc(C(F)(F)F)nn1-c1ccccc1)OC2
InChIInChI=1S/C19H13ClF3N3O/c1-11-7-13(20)8-12-10-27-18(24-17(11)12)15-9-16(19(21,22)23)25-26(15)14-5-3-2-4-6-14/h2-9H,10H2,1H3
InChIKeyYDDACMQBGVOUAA-UHFFFAOYSA-N
MW391.78 g/mol
LogP5.46
Rot. Bonds2

About 6-chloro-8-methyl-2-[1-phenyl-3-(trifluoromethyl)pyrazol-5-yl]-4H-3,1-benzoxazine

6-chloro-8-methyl-2-[1-phenyl-3-(trifluoromethyl)pyrazol-5-yl]-4H-3,1-benzoxazine (PubChem CID 141169254) has the molecular formula C19H13ClF3N3O and a molecular weight of 391.78 g/mol. Its IUPAC name is 6-chloro-8-methyl-2-[1-phenyl-3-(trifluoromethyl)pyrazol-5-yl]-4H-3,1-benzoxazine.

Molecular Properties

Compound Name6-chloro-8-methyl-2-[1-phenyl-3-(trifluoromethyl)pyrazol-5-yl]-4H-3,1-benzoxazine
PubChem CID141169254
Molecular FormulaC19H13ClF3N3O
Molecular Weight391.78 g/mol
Exact Mass391.07
IUPAC Name6-chloro-8-methyl-2-[1-phenyl-3-(trifluoromethyl)pyrazol-5-yl]-4H-3,1-benzoxazine
SMILESCc1cc(Cl)cc2c1N=C(c1cc(C(F)(F)F)nn1-c1ccccc1)OC2
InChIInChI=1S/C19H13ClF3N3O/c1-11-7-13(20)8-12-10-27-18(24-17(11)12)15-9-16(19(21,22)23)25-26(15)14-5-3-2-4-6-14/h2-9H,10H2,1H3
InChIKeyYDDACMQBGVOUAA-UHFFFAOYSA-N
XLogP5.46
TPSA39.41 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500391.78
LogP ≤ 55.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

5-(4-Chloro-phenyl)-1-(2,4-dichloro-phenyl)-3-(4-fluoro-benzyloxymethyl)-4-methyl-1H-pyrazole
CID 9912830
5-(4-Chloro-phenyl)-3-cyclohexylmethoxymethyl-1-(2,4-dichloro-phenyl)-4-methyl-1H-pyrazole
CID 10115722
1-(4-Chlorophenyl)-3-[(1,1-difluoro-2,2-dimethylpropoxy)methyl]-5-methylpyrazole
CID 58044509
6-Chloro-8-methyl-2-[2-phenyl-5-(trifluoromethyl)pyrazol-3-yl]-3,1-benzoxazin-4-one
CID 66854286
6-chloro-2-[1-(2-chlorophenyl)-3-trifluoromethyl-1H-pyrazol-5-yl]-8-methyl-4H-3,1-benzoxazine-4-one
CID 66854568
1-(2-Chlorophenyl)-5-(2-fluorophenyl)-3-(methoxymethyl)pyrazole
CID 67848090
n-[2-[1-(2-Chlorophenyl)-3-(trifluoromethyl)-1h-pyrazol-5-yl]-8-methyl-4h-3,1-benzoxazin-4-ylidene]-2-propanamine
CID 69183093
1-(2,6-Dichlorophenyl)-5-[[4-(2,6-dimethylphenyl)cyclohexa-1,5-dien-1-yl]oxymethyl]-3-(trifluoromethyl)pyrazole
CID 71094446
6-chloro-2-[1-[(2-fluoro-3-pyridinyl)methyl]-3-(trifluoromethyl)pyrazol-5-yl]-8-methyl-1-oxido-4H-3,1-benzoxazin-1-ium
CID 87180403
6-chloro-8-methyl-1-oxido-2-[1-phenyl-3-(trifluoromethyl)pyrazol-5-yl]-4H-3,1-benzoxazin-1-ium
CID 87180428
2-[1-tert-butyl-3-(trifluoromethyl)pyrazol-5-yl]-6-chloro-8-methyl-1-oxido-4H-3,1-benzoxazin-1-ium
CID 87180429
6-chloro-2-[1-ethyl-3-(trifluoromethyl)pyrazol-5-yl]-8-methyl-1-oxido-4H-3,1-benzoxazin-1-ium
CID 87180431

Frequently Asked Questions

What is the IUPAC name of 6-chloro-8-methyl-2-[1-phenyl-3-(trifluoromethyl)pyrazol-5-yl]-4H-3,1-benzoxazine?
The IUPAC name of 6-chloro-8-methyl-2-[1-phenyl-3-(trifluoromethyl)pyrazol-5-yl]-4H-3,1-benzoxazine (CID 141169254) is 6-chloro-8-methyl-2-[1-phenyl-3-(trifluoromethyl)pyrazol-5-yl]-4H-3,1-benzoxazine.
What is the SMILES notation for 6-chloro-8-methyl-2-[1-phenyl-3-(trifluoromethyl)pyrazol-5-yl]-4H-3,1-benzoxazine?
The canonical SMILES for 6-chloro-8-methyl-2-[1-phenyl-3-(trifluoromethyl)pyrazol-5-yl]-4H-3,1-benzoxazine is Cc1cc(Cl)cc2c1N=C(c1cc(C(F)(F)F)nn1-c1ccccc1)OC2.
What is the InChIKey of 6-chloro-8-methyl-2-[1-phenyl-3-(trifluoromethyl)pyrazol-5-yl]-4H-3,1-benzoxazine?
The InChIKey is YDDACMQBGVOUAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13ClF3N3O/c1-11-7-13(20)8-12-10-27-18(24-17(11)12)15-9-16(19(21,22)23)25-26(15)14-5-3-2-4-6-14/h2-9H,10H2,1H3.
What are the key properties of 6-chloro-8-methyl-2-[1-phenyl-3-(trifluoromethyl)pyrazol-5-yl]-4H-3,1-benzoxazine?
6-chloro-8-methyl-2-[1-phenyl-3-(trifluoromethyl)pyrazol-5-yl]-4H-3,1-benzoxazine has a molecular weight of 391.78 g/mol, XLogP of 5.46, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-8-methyl-2-[1-phenyl-3-(trifluoromethyl)pyrazol-5-yl]-4H-3,1-benzoxazine is sourced from PubChem (CID 141169254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).