2-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]-8-methyl-N-propan-2-yl-3,1-benzoxazin-4-imine

C22H18ClF3N4O — CID 69183093

IUPAC2-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]-8-methyl-N-propan-2-yl-3,1-benzoxazin-4-imine
SMILESCc1cccc2/c(=N/C(C)C)oc(-c3cc(C(F)(F)F)nn3-c3ccccc3Cl)nc12
InChIInChI=1S/C22H18ClF3N4O/c1-12(2)27-20-14-8-6-7-13(3)19(14)28-21(31-20)17-11-18(22(24,25)26)29-30(17)16-10-5-4-9-15(16)23/h4-12H,1-3H3/b27-20-
InChIKeySQTFAUPXKYKCLA-OOAXWGSJSA-N
MW446.86 g/mol
LogP5.97
Rot. Bonds3

About 2-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]-8-methyl-N-propan-2-yl-3,1-benzoxazin-4-imine

2-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]-8-methyl-N-propan-2-yl-3,1-benzoxazin-4-imine (PubChem CID 69183093) has the molecular formula C22H18ClF3N4O and a molecular weight of 446.86 g/mol. Its IUPAC name is 2-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]-8-methyl-N-propan-2-yl-3,1-benzoxazin-4-imine.

Molecular Properties

Compound Name2-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]-8-methyl-N-propan-2-yl-3,1-benzoxazin-4-imine
PubChem CID69183093
Molecular FormulaC22H18ClF3N4O
Molecular Weight446.86 g/mol
Exact Mass446.11
IUPAC Name2-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]-8-methyl-N-propan-2-yl-3,1-benzoxazin-4-imine
SMILESCc1cccc2/c(=N/C(C)C)oc(-c3cc(C(F)(F)F)nn3-c3ccccc3Cl)nc12
InChIInChI=1S/C22H18ClF3N4O/c1-12(2)27-20-14-8-6-7-13(3)19(14)28-21(31-20)17-11-18(22(24,25)26)29-30(17)16-10-5-4-9-15(16)23/h4-12H,1-3H3/b27-20-
InChIKeySQTFAUPXKYKCLA-OOAXWGSJSA-N
XLogP5.97
TPSA56.21 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.86
LogP ≤ 55.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]-8-methyl-N-propan-2-yl-3,1-benzoxazin-4-imine?
The IUPAC name of 2-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]-8-methyl-N-propan-2-yl-3,1-benzoxazin-4-imine (CID 69183093) is 2-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]-8-methyl-N-propan-2-yl-3,1-benzoxazin-4-imine.
What is the SMILES notation for 2-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]-8-methyl-N-propan-2-yl-3,1-benzoxazin-4-imine?
The canonical SMILES for 2-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]-8-methyl-N-propan-2-yl-3,1-benzoxazin-4-imine is Cc1cccc2/c(=N/C(C)C)oc(-c3cc(C(F)(F)F)nn3-c3ccccc3Cl)nc12.
What is the InChIKey of 2-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]-8-methyl-N-propan-2-yl-3,1-benzoxazin-4-imine?
The InChIKey is SQTFAUPXKYKCLA-OOAXWGSJSA-N. The full InChI is InChI=1S/C22H18ClF3N4O/c1-12(2)27-20-14-8-6-7-13(3)19(14)28-21(31-20)17-11-18(22(24,25)26)29-30(17)16-10-5-4-9-15(16)23/h4-12H,1-3H3/b27-20-.
What are the key properties of 2-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]-8-methyl-N-propan-2-yl-3,1-benzoxazin-4-imine?
2-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]-8-methyl-N-propan-2-yl-3,1-benzoxazin-4-imine has a molecular weight of 446.86 g/mol, XLogP of 5.97, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]-8-methyl-N-propan-2-yl-3,1-benzoxazin-4-imine is sourced from PubChem (CID 69183093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).