2-diazo-1-[4-(2-fluoropropan-2-yl)-1-[(4-methoxyphenyl)methyl]-3-(trifluoromethyl)pyrazol-5-yl]ethanone

C17H16F4N4O2 — CID 137213317

IUPAC2-diazo-1-[4-(2-fluoropropan-2-yl)-1-[(4-methoxyphenyl)methyl]-3-(trifluoromethyl)pyrazol-5-yl]ethanone
SMILESCOc1ccc(Cn2nc(C(F)(F)F)c(C(C)(C)F)c2C(=O)C=[N+]=[N-])cc1
InChIInChI=1S/C17H16F4N4O2/c1-16(2,18)13-14(12(26)8-23-22)25(24-15(13)17(19,20)21)9-10-4-6-11(27-3)7-5-10/h4-8H,9H2,1-3H3
InChIKeySZUHBUBDYVEDTC-UHFFFAOYSA-N
MW384.33 g/mol
LogP3.65
Rot. Bonds6

About 2-diazo-1-[4-(2-fluoropropan-2-yl)-1-[(4-methoxyphenyl)methyl]-3-(trifluoromethyl)pyrazol-5-yl]ethanone

2-diazo-1-[4-(2-fluoropropan-2-yl)-1-[(4-methoxyphenyl)methyl]-3-(trifluoromethyl)pyrazol-5-yl]ethanone (PubChem CID 137213317) has the molecular formula C17H16F4N4O2 and a molecular weight of 384.33 g/mol. Its IUPAC name is 2-diazo-1-[4-(2-fluoropropan-2-yl)-1-[(4-methoxyphenyl)methyl]-3-(trifluoromethyl)pyrazol-5-yl]ethanone.

Molecular Properties

Compound Name2-diazo-1-[4-(2-fluoropropan-2-yl)-1-[(4-methoxyphenyl)methyl]-3-(trifluoromethyl)pyrazol-5-yl]ethanone
PubChem CID137213317
Molecular FormulaC17H16F4N4O2
Molecular Weight384.33 g/mol
Exact Mass384.12
IUPAC Name2-diazo-1-[4-(2-fluoropropan-2-yl)-1-[(4-methoxyphenyl)methyl]-3-(trifluoromethyl)pyrazol-5-yl]ethanone
SMILESCOc1ccc(Cn2nc(C(F)(F)F)c(C(C)(C)F)c2C(=O)C=[N+]=[N-])cc1
InChIInChI=1S/C17H16F4N4O2/c1-16(2,18)13-14(12(26)8-23-22)25(24-15(13)17(19,20)21)9-10-4-6-11(27-3)7-5-10/h4-8H,9H2,1-3H3
InChIKeySZUHBUBDYVEDTC-UHFFFAOYSA-N
XLogP3.65
TPSA80.52 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.33
LogP ≤ 53.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

Analyze 2-diazo-1-[4-(2-fluoropropan-2-yl)-1-[(4-methoxyphenyl)methyl]-3-(trifluoromethyl)pyrazol-5-yl]ethanone with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-diazo-1-[4-(2-fluoropropan-2-yl)-1-[(4-methoxyphenyl)methyl]-3-(trifluoromethyl)pyrazol-5-yl]ethanone?
The IUPAC name of 2-diazo-1-[4-(2-fluoropropan-2-yl)-1-[(4-methoxyphenyl)methyl]-3-(trifluoromethyl)pyrazol-5-yl]ethanone (CID 137213317) is 2-diazo-1-[4-(2-fluoropropan-2-yl)-1-[(4-methoxyphenyl)methyl]-3-(trifluoromethyl)pyrazol-5-yl]ethanone.
What is the SMILES notation for 2-diazo-1-[4-(2-fluoropropan-2-yl)-1-[(4-methoxyphenyl)methyl]-3-(trifluoromethyl)pyrazol-5-yl]ethanone?
The canonical SMILES for 2-diazo-1-[4-(2-fluoropropan-2-yl)-1-[(4-methoxyphenyl)methyl]-3-(trifluoromethyl)pyrazol-5-yl]ethanone is COc1ccc(Cn2nc(C(F)(F)F)c(C(C)(C)F)c2C(=O)C=[N+]=[N-])cc1.
What is the InChIKey of 2-diazo-1-[4-(2-fluoropropan-2-yl)-1-[(4-methoxyphenyl)methyl]-3-(trifluoromethyl)pyrazol-5-yl]ethanone?
The InChIKey is SZUHBUBDYVEDTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16F4N4O2/c1-16(2,18)13-14(12(26)8-23-22)25(24-15(13)17(19,20)21)9-10-4-6-11(27-3)7-5-10/h4-8H,9H2,1-3H3.
What are the key properties of 2-diazo-1-[4-(2-fluoropropan-2-yl)-1-[(4-methoxyphenyl)methyl]-3-(trifluoromethyl)pyrazol-5-yl]ethanone?
2-diazo-1-[4-(2-fluoropropan-2-yl)-1-[(4-methoxyphenyl)methyl]-3-(trifluoromethyl)pyrazol-5-yl]ethanone has a molecular weight of 384.33 g/mol, XLogP of 3.65, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-diazo-1-[4-(2-fluoropropan-2-yl)-1-[(4-methoxyphenyl)methyl]-3-(trifluoromethyl)pyrazol-5-yl]ethanone is sourced from PubChem (CID 137213317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).