methyl 3-[[4-(1H-pyrazol-4-yl)phenyl]carbamoyl]-3,4-dihydro-2H-chromene-6-carboxylate;2,2,2-trifluoroacetic acid

C23H20F3N3O6 — CID 117075466

IUPACmethyl 3-[[4-(1H-pyrazol-4-yl)phenyl]carbamoyl]-3,4-dihydro-2H-chromene-6-carboxylate;2,2,2-trifluoroacetic acid
SMILESCOC(=O)c1ccc2c(c1)CC(C(=O)Nc1ccc(-c3cn[nH]c3)cc1)CO2.O=C(O)C(F)(F)F
InChIInChI=1S/C21H19N3O4.C2HF3O2/c1-27-21(26)14-4-7-19-15(8-14)9-16(12-28-19)20(25)24-18-5-2-13(3-6-18)17-10-22-23-11-17;3-2(4,5)1(6)7/h2-8,10-11,16H,9,12H2,1H3,(H,22,23)(H,24,25);(H,6,7)
InChIKeyZQIUVLWMNSYQET-UHFFFAOYSA-N
MW491.42 g/mol
LogP3.69
Rot. Bonds4

About methyl 3-[[4-(1H-pyrazol-4-yl)phenyl]carbamoyl]-3,4-dihydro-2H-chromene-6-carboxylate;2,2,2-trifluoroacetic acid

methyl 3-[[4-(1H-pyrazol-4-yl)phenyl]carbamoyl]-3,4-dihydro-2H-chromene-6-carboxylate;2,2,2-trifluoroacetic acid (PubChem CID 117075466) has the molecular formula C23H20F3N3O6 and a molecular weight of 491.42 g/mol. Its IUPAC name is methyl 3-[[4-(1H-pyrazol-4-yl)phenyl]carbamoyl]-3,4-dihydro-2H-chromene-6-carboxylate;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Namemethyl 3-[[4-(1H-pyrazol-4-yl)phenyl]carbamoyl]-3,4-dihydro-2H-chromene-6-carboxylate;2,2,2-trifluoroacetic acid
PubChem CID117075466
Molecular FormulaC23H20F3N3O6
Molecular Weight491.42 g/mol
Exact Mass491.13
IUPAC Namemethyl 3-[[4-(1H-pyrazol-4-yl)phenyl]carbamoyl]-3,4-dihydro-2H-chromene-6-carboxylate;2,2,2-trifluoroacetic acid
SMILESCOC(=O)c1ccc2c(c1)CC(C(=O)Nc1ccc(-c3cn[nH]c3)cc1)CO2.O=C(O)C(F)(F)F
InChIInChI=1S/C21H19N3O4.C2HF3O2/c1-27-21(26)14-4-7-19-15(8-14)9-16(12-28-19)20(25)24-18-5-2-13(3-6-18)17-10-22-23-11-17;3-2(4,5)1(6)7/h2-8,10-11,16H,9,12H2,1H3,(H,22,23)(H,24,25);(H,6,7)
InChIKeyZQIUVLWMNSYQET-UHFFFAOYSA-N
XLogP3.69
TPSA130.61 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.42
LogP ≤ 53.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze methyl 3-[[4-(1H-pyrazol-4-yl)phenyl]carbamoyl]-3,4-dihydro-2H-chromene-6-carboxylate;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 methyl 3-[[4-(1H-pyrazol-4-yl)phenyl]carbamoyl]-3,4-dihydro-2H-chromene-6-carboxylate;2,2,2-trifluoroacetic acid?
The IUPAC name of methyl 3-[[4-(1H-pyrazol-4-yl)phenyl]carbamoyl]-3,4-dihydro-2H-chromene-6-carboxylate;2,2,2-trifluoroacetic acid (CID 117075466) is methyl 3-[[4-(1H-pyrazol-4-yl)phenyl]carbamoyl]-3,4-dihydro-2H-chromene-6-carboxylate;2,2,2-trifluoroacetic acid.
What is the SMILES notation for methyl 3-[[4-(1H-pyrazol-4-yl)phenyl]carbamoyl]-3,4-dihydro-2H-chromene-6-carboxylate;2,2,2-trifluoroacetic acid?
The canonical SMILES for methyl 3-[[4-(1H-pyrazol-4-yl)phenyl]carbamoyl]-3,4-dihydro-2H-chromene-6-carboxylate;2,2,2-trifluoroacetic acid is COC(=O)c1ccc2c(c1)CC(C(=O)Nc1ccc(-c3cn[nH]c3)cc1)CO2.O=C(O)C(F)(F)F.
What is the InChIKey of methyl 3-[[4-(1H-pyrazol-4-yl)phenyl]carbamoyl]-3,4-dihydro-2H-chromene-6-carboxylate;2,2,2-trifluoroacetic acid?
The InChIKey is ZQIUVLWMNSYQET-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N3O4.C2HF3O2/c1-27-21(26)14-4-7-19-15(8-14)9-16(12-28-19)20(25)24-18-5-2-13(3-6-18)17-10-22-23-11-17;3-2(4,5)1(6)7/h2-8,10-11,16H,9,12H2,1H3,(H,22,23)(H,24,25);(H,6,7).
What are the key properties of methyl 3-[[4-(1H-pyrazol-4-yl)phenyl]carbamoyl]-3,4-dihydro-2H-chromene-6-carboxylate;2,2,2-trifluoroacetic acid?
methyl 3-[[4-(1H-pyrazol-4-yl)phenyl]carbamoyl]-3,4-dihydro-2H-chromene-6-carboxylate;2,2,2-trifluoroacetic acid has a molecular weight of 491.42 g/mol, XLogP of 3.69, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[4-(1H-pyrazol-4-yl)phenyl]carbamoyl]-3,4-dihydro-2H-chromene-6-carboxylate;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 117075466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).