(3-fluorophenyl)methyl N-[4-(1H-pyrazol-4-yl)phenyl]carbamate;2,2,2-trifluoroacetic acid

C19H15F4N3O4 — CID 117076662

IUPAC(3-fluorophenyl)methyl N-[4-(1H-pyrazol-4-yl)phenyl]carbamate;2,2,2-trifluoroacetic acid
SMILESO=C(Nc1ccc(-c2cn[nH]c2)cc1)OCc1cccc(F)c1.O=C(O)C(F)(F)F
InChIInChI=1S/C17H14FN3O2.C2HF3O2/c18-15-3-1-2-12(8-15)11-23-17(22)21-16-6-4-13(5-7-16)14-9-19-20-10-14;3-2(4,5)1(6)7/h1-10H,11H2,(H,19,20)(H,21,22);(H,6,7)
InChIKeyCEGOZSIQALFZIG-UHFFFAOYSA-N
MW425.34 g/mol
LogP4.60
Rot. Bonds4

About (3-fluorophenyl)methyl N-[4-(1H-pyrazol-4-yl)phenyl]carbamate;2,2,2-trifluoroacetic acid

(3-fluorophenyl)methyl N-[4-(1H-pyrazol-4-yl)phenyl]carbamate;2,2,2-trifluoroacetic acid (PubChem CID 117076662) has the molecular formula C19H15F4N3O4 and a molecular weight of 425.34 g/mol. Its IUPAC name is (3-fluorophenyl)methyl N-[4-(1H-pyrazol-4-yl)phenyl]carbamate;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name(3-fluorophenyl)methyl N-[4-(1H-pyrazol-4-yl)phenyl]carbamate;2,2,2-trifluoroacetic acid
PubChem CID117076662
Molecular FormulaC19H15F4N3O4
Molecular Weight425.34 g/mol
Exact Mass425.10
IUPAC Name(3-fluorophenyl)methyl N-[4-(1H-pyrazol-4-yl)phenyl]carbamate;2,2,2-trifluoroacetic acid
SMILESO=C(Nc1ccc(-c2cn[nH]c2)cc1)OCc1cccc(F)c1.O=C(O)C(F)(F)F
InChIInChI=1S/C17H14FN3O2.C2HF3O2/c18-15-3-1-2-12(8-15)11-23-17(22)21-16-6-4-13(5-7-16)14-9-19-20-10-14;3-2(4,5)1(6)7/h1-10H,11H2,(H,19,20)(H,21,22);(H,6,7)
InChIKeyCEGOZSIQALFZIG-UHFFFAOYSA-N
XLogP4.60
TPSA104.31 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.34
LogP ≤ 54.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze (3-fluorophenyl)methyl N-[4-(1H-pyrazol-4-yl)phenyl]carbamate;2,2,2-trifluoroacetic acid 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 (3-fluorophenyl)methyl N-[4-(1H-pyrazol-4-yl)phenyl]carbamate;2,2,2-trifluoroacetic acid?
The IUPAC name of (3-fluorophenyl)methyl N-[4-(1H-pyrazol-4-yl)phenyl]carbamate;2,2,2-trifluoroacetic acid (CID 117076662) is (3-fluorophenyl)methyl N-[4-(1H-pyrazol-4-yl)phenyl]carbamate;2,2,2-trifluoroacetic acid.
What is the SMILES notation for (3-fluorophenyl)methyl N-[4-(1H-pyrazol-4-yl)phenyl]carbamate;2,2,2-trifluoroacetic acid?
The canonical SMILES for (3-fluorophenyl)methyl N-[4-(1H-pyrazol-4-yl)phenyl]carbamate;2,2,2-trifluoroacetic acid is O=C(Nc1ccc(-c2cn[nH]c2)cc1)OCc1cccc(F)c1.O=C(O)C(F)(F)F.
What is the InChIKey of (3-fluorophenyl)methyl N-[4-(1H-pyrazol-4-yl)phenyl]carbamate;2,2,2-trifluoroacetic acid?
The InChIKey is CEGOZSIQALFZIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14FN3O2.C2HF3O2/c18-15-3-1-2-12(8-15)11-23-17(22)21-16-6-4-13(5-7-16)14-9-19-20-10-14;3-2(4,5)1(6)7/h1-10H,11H2,(H,19,20)(H,21,22);(H,6,7).
What are the key properties of (3-fluorophenyl)methyl N-[4-(1H-pyrazol-4-yl)phenyl]carbamate;2,2,2-trifluoroacetic acid?
(3-fluorophenyl)methyl N-[4-(1H-pyrazol-4-yl)phenyl]carbamate;2,2,2-trifluoroacetic acid has a molecular weight of 425.34 g/mol, XLogP of 4.60, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3-fluorophenyl)methyl N-[4-(1H-pyrazol-4-yl)phenyl]carbamate;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 117076662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).