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

C19H19ClF3N3O — CID 141169261

IUPAC4-chloro-2-[1-cyclohexyl-3-(trifluoromethyl)pyrazol-5-yl]-8-methyl-4H-3,1-benzoxazine
SMILESCc1cccc2c1N=C(c1cc(C(F)(F)F)nn1C1CCCCC1)OC2Cl
InChIInChI=1S/C19H19ClF3N3O/c1-11-6-5-9-13-16(11)24-18(27-17(13)20)14-10-15(19(21,22)23)25-26(14)12-7-3-2-4-8-12/h5-6,9-10,12,17H,2-4,7-8H2,1H3
InChIKeyDMGFLKXWUYDIHZ-UHFFFAOYSA-N
MW397.83 g/mol
LogP6.06
Rot. Bonds2

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

4-chloro-2-[1-cyclohexyl-3-(trifluoromethyl)pyrazol-5-yl]-8-methyl-4H-3,1-benzoxazine (PubChem CID 141169261) has the molecular formula C19H19ClF3N3O and a molecular weight of 397.83 g/mol. Its IUPAC name is 4-chloro-2-[1-cyclohexyl-3-(trifluoromethyl)pyrazol-5-yl]-8-methyl-4H-3,1-benzoxazine.

Molecular Properties

Compound Name4-chloro-2-[1-cyclohexyl-3-(trifluoromethyl)pyrazol-5-yl]-8-methyl-4H-3,1-benzoxazine
PubChem CID141169261
Molecular FormulaC19H19ClF3N3O
Molecular Weight397.83 g/mol
Exact Mass397.12
IUPAC Name4-chloro-2-[1-cyclohexyl-3-(trifluoromethyl)pyrazol-5-yl]-8-methyl-4H-3,1-benzoxazine
SMILESCc1cccc2c1N=C(c1cc(C(F)(F)F)nn1C1CCCCC1)OC2Cl
InChIInChI=1S/C19H19ClF3N3O/c1-11-6-5-9-13-16(11)24-18(27-17(13)20)14-10-15(19(21,22)23)25-26(14)12-7-3-2-4-8-12/h5-6,9-10,12,17H,2-4,7-8H2,1H3
InChIKeyDMGFLKXWUYDIHZ-UHFFFAOYSA-N
XLogP6.06
TPSA39.41 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500397.83
LogP ≤ 56.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-[1-cyclohexyl-3-(trifluoromethyl)pyrazol-5-yl]-8-methyl-4H-3,1-benzoxazine?
The IUPAC name of 4-chloro-2-[1-cyclohexyl-3-(trifluoromethyl)pyrazol-5-yl]-8-methyl-4H-3,1-benzoxazine (CID 141169261) is 4-chloro-2-[1-cyclohexyl-3-(trifluoromethyl)pyrazol-5-yl]-8-methyl-4H-3,1-benzoxazine.
What is the SMILES notation for 4-chloro-2-[1-cyclohexyl-3-(trifluoromethyl)pyrazol-5-yl]-8-methyl-4H-3,1-benzoxazine?
The canonical SMILES for 4-chloro-2-[1-cyclohexyl-3-(trifluoromethyl)pyrazol-5-yl]-8-methyl-4H-3,1-benzoxazine is Cc1cccc2c1N=C(c1cc(C(F)(F)F)nn1C1CCCCC1)OC2Cl.
What is the InChIKey of 4-chloro-2-[1-cyclohexyl-3-(trifluoromethyl)pyrazol-5-yl]-8-methyl-4H-3,1-benzoxazine?
The InChIKey is DMGFLKXWUYDIHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19ClF3N3O/c1-11-6-5-9-13-16(11)24-18(27-17(13)20)14-10-15(19(21,22)23)25-26(14)12-7-3-2-4-8-12/h5-6,9-10,12,17H,2-4,7-8H2,1H3.
What are the key properties of 4-chloro-2-[1-cyclohexyl-3-(trifluoromethyl)pyrazol-5-yl]-8-methyl-4H-3,1-benzoxazine?
4-chloro-2-[1-cyclohexyl-3-(trifluoromethyl)pyrazol-5-yl]-8-methyl-4H-3,1-benzoxazine has a molecular weight of 397.83 g/mol, XLogP of 6.06, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-[1-cyclohexyl-3-(trifluoromethyl)pyrazol-5-yl]-8-methyl-4H-3,1-benzoxazine is sourced from PubChem (CID 141169261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).