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

C16H10ClF4N3O2 — CID 19436767

IUPAC6-[4-chloro-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-7-fluoro-4-prop-2-ynyl-1,4-benzoxazin-3-one
SMILESC#CCN1C(=O)COc2cc(F)c(-c3nn(C)c(C(F)(F)F)c3Cl)cc21
InChIInChI=1S/C16H10ClF4N3O2/c1-3-4-24-10-5-8(9(18)6-11(10)26-7-12(24)25)14-13(17)15(16(19,20)21)23(2)22-14/h1,5-6H,4,7H2,2H3
InChIKeyPFFXWKXDJWCPHO-UHFFFAOYSA-N
MW387.72 g/mol
LogP3.26
Rot. Bonds2

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

6-[4-chloro-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-7-fluoro-4-prop-2-ynyl-1,4-benzoxazin-3-one (PubChem CID 19436767) has the molecular formula C16H10ClF4N3O2 and a molecular weight of 387.72 g/mol. Its IUPAC name is 6-[4-chloro-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-7-fluoro-4-prop-2-ynyl-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name6-[4-chloro-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-7-fluoro-4-prop-2-ynyl-1,4-benzoxazin-3-one
PubChem CID19436767
Molecular FormulaC16H10ClF4N3O2
Molecular Weight387.72 g/mol
Exact Mass387.04
IUPAC Name6-[4-chloro-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-7-fluoro-4-prop-2-ynyl-1,4-benzoxazin-3-one
SMILESC#CCN1C(=O)COc2cc(F)c(-c3nn(C)c(C(F)(F)F)c3Cl)cc21
InChIInChI=1S/C16H10ClF4N3O2/c1-3-4-24-10-5-8(9(18)6-11(10)26-7-12(24)25)14-13(17)15(16(19,20)21)23(2)22-14/h1,5-6H,4,7H2,2H3
InChIKeyPFFXWKXDJWCPHO-UHFFFAOYSA-N
XLogP3.26
TPSA47.36 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.72
LogP ≤ 53.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 6-[4-chloro-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-7-fluoro-4-prop-2-ynyl-1,4-benzoxazin-3-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

7-fluoro-4-prop-2-ynyl-6-(1,4,5-trimethylpyrazol-3-yl)-1,4-benzoxazin-3-one
CID 57027432
6-(3,5-dimethylpyrazol-1-yl)-7-fluoro-4-prop-2-ynyl-1,4-benzoxazin-3-one
CID 14499377
9-chloro-8-(7-fluoro-3-oxo-4-prop-2-ynyl-1,4-benzoxazin-6-yl)-1,2,4,5-tetrahydropyrazolo[1,2-d][1,4,5]oxadiazepin-7-one
CID 90429740
7-fluoro-6-[6-oxo-4-(trifluoromethyl)pyridazin-1-yl]-4-prop-2-ynyl-1,4-benzoxazin-3-one
CID 22508456
1-amino-3-(7-fluoro-3-oxo-4-prop-2-ynyl-1,4-benzoxazin-6-yl)-6-(trifluoromethyl)pyrimidine-2,4-dione
CID 19023220
3-(7-fluoro-3-oxo-4-prop-2-ynyl-1,4-benzoxazin-6-yl)-1,5,6-trimethylpyrimidine-2,4-dione
CID 19745829
6-[(3,4-dimethyl-5-oxo-1,3,4-thiadiazolidin-2-ylidene)amino]-7-fluoro-4-prop-2-ynyl-1,4-benzoxazin-3-one
CID 57017632
pentyl 2-[7-fluoro-6-[1-methyl-4-oxo-6-(trifluoromethyl)pyridazin-3-yl]-3-oxo-1,4-benzoxazin-4-yl]acetate
CID 145267079
7-fluoro-6-hydrazinyl-4-prop-2-ynyl-1,4-benzoxazin-3-one;7-fluoro-6-[5-methyl-6-oxo-4-(trifluoromethyl)pyridazin-1-yl]-4-prop-2-ynyl-1,4-benzoxazin-3-one
CID 158711140
4-but-2-ynyl-6-(1-chloro-3-oxo-6,7,8,9-tetrahydro-5H-pyrazolo[1,2-a]diazepin-2-yl)-7-fluoro-1,4-benzoxazin-3-one
CID 90429757
7-fluoro-6-[(3-methyl-5-oxo-1,3,4-thiadiazolidin-2-ylidene)amino]-4-prop-2-ynyl-1,4-benzoxazin-3-one
CID 18660837
O-ethyl N-(7-fluoro-3-oxo-4-prop-2-ynyl-1,4-benzoxazin-6-yl)carbamothioate
CID 59940612

Frequently Asked Questions

What is the IUPAC name of 6-[4-chloro-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-7-fluoro-4-prop-2-ynyl-1,4-benzoxazin-3-one?
The IUPAC name of 6-[4-chloro-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-7-fluoro-4-prop-2-ynyl-1,4-benzoxazin-3-one (CID 19436767) is 6-[4-chloro-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-7-fluoro-4-prop-2-ynyl-1,4-benzoxazin-3-one.
What is the SMILES notation for 6-[4-chloro-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-7-fluoro-4-prop-2-ynyl-1,4-benzoxazin-3-one?
The canonical SMILES for 6-[4-chloro-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-7-fluoro-4-prop-2-ynyl-1,4-benzoxazin-3-one is C#CCN1C(=O)COc2cc(F)c(-c3nn(C)c(C(F)(F)F)c3Cl)cc21.
What is the InChIKey of 6-[4-chloro-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-7-fluoro-4-prop-2-ynyl-1,4-benzoxazin-3-one?
The InChIKey is PFFXWKXDJWCPHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10ClF4N3O2/c1-3-4-24-10-5-8(9(18)6-11(10)26-7-12(24)25)14-13(17)15(16(19,20)21)23(2)22-14/h1,5-6H,4,7H2,2H3.
What are the key properties of 6-[4-chloro-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-7-fluoro-4-prop-2-ynyl-1,4-benzoxazin-3-one?
6-[4-chloro-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-7-fluoro-4-prop-2-ynyl-1,4-benzoxazin-3-one has a molecular weight of 387.72 g/mol, XLogP of 3.26, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-chloro-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-7-fluoro-4-prop-2-ynyl-1,4-benzoxazin-3-one is sourced from PubChem (CID 19436767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).