1-(3,4-dihydro-1H-isochromen-4-yl)-3-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]urea

C24H24N6O2 — CID 90169246

IUPAC1-(3,4-dihydro-1H-isochromen-4-yl)-3-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]urea
SMILESCc1c(-c2cnn(C)c2)nn(-c2ccccc2)c1NC(=O)NC1COCc2ccccc21
InChIInChI=1S/C24H24N6O2/c1-16-22(18-12-25-29(2)13-18)28-30(19-9-4-3-5-10-19)23(16)27-24(31)26-21-15-32-14-17-8-6-7-11-20(17)21/h3-13,21H,14-15H2,1-2H3,(H2,26,27,31)
InChIKeyVVWSQBOTKJUUBJ-UHFFFAOYSA-N
MW428.50 g/mol
LogP3.97
Rot. Bonds4

About 1-(3,4-dihydro-1H-isochromen-4-yl)-3-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]urea

1-(3,4-dihydro-1H-isochromen-4-yl)-3-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]urea (PubChem CID 90169246) has the molecular formula C24H24N6O2 and a molecular weight of 428.50 g/mol. Its IUPAC name is 1-(3,4-dihydro-1H-isochromen-4-yl)-3-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]urea.

Molecular Properties

Compound Name1-(3,4-dihydro-1H-isochromen-4-yl)-3-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]urea
PubChem CID90169246
Molecular FormulaC24H24N6O2
Molecular Weight428.50 g/mol
Exact Mass428.20
IUPAC Name1-(3,4-dihydro-1H-isochromen-4-yl)-3-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]urea
SMILESCc1c(-c2cnn(C)c2)nn(-c2ccccc2)c1NC(=O)NC1COCc2ccccc21
InChIInChI=1S/C24H24N6O2/c1-16-22(18-12-25-29(2)13-18)28-30(19-9-4-3-5-10-19)23(16)27-24(31)26-21-15-32-14-17-8-6-7-11-20(17)21/h3-13,21H,14-15H2,1-2H3,(H2,26,27,31)
InChIKeyVVWSQBOTKJUUBJ-UHFFFAOYSA-N
XLogP3.97
TPSA86.00 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.50
LogP ≤ 53.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 1-(3,4-dihydro-1H-isochromen-4-yl)-3-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]urea 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 1-(3,4-dihydro-1H-isochromen-4-yl)-3-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]urea?
The IUPAC name of 1-(3,4-dihydro-1H-isochromen-4-yl)-3-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]urea (CID 90169246) is 1-(3,4-dihydro-1H-isochromen-4-yl)-3-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]urea.
What is the SMILES notation for 1-(3,4-dihydro-1H-isochromen-4-yl)-3-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]urea?
The canonical SMILES for 1-(3,4-dihydro-1H-isochromen-4-yl)-3-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]urea is Cc1c(-c2cnn(C)c2)nn(-c2ccccc2)c1NC(=O)NC1COCc2ccccc21.
What is the InChIKey of 1-(3,4-dihydro-1H-isochromen-4-yl)-3-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]urea?
The InChIKey is VVWSQBOTKJUUBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24N6O2/c1-16-22(18-12-25-29(2)13-18)28-30(19-9-4-3-5-10-19)23(16)27-24(31)26-21-15-32-14-17-8-6-7-11-20(17)21/h3-13,21H,14-15H2,1-2H3,(H2,26,27,31).
What are the key properties of 1-(3,4-dihydro-1H-isochromen-4-yl)-3-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]urea?
1-(3,4-dihydro-1H-isochromen-4-yl)-3-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]urea has a molecular weight of 428.50 g/mol, XLogP of 3.97, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dihydro-1H-isochromen-4-yl)-3-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]urea is sourced from PubChem (CID 90169246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).