1-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]-3-spiro[3,4-dihydrochromene-2,1'-cyclobutane]-4-ylurea

C27H28N6O2 — CID 90169279

IUPAC1-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]-3-spiro[3,4-dihydrochromene-2,1'-cyclobutane]-4-ylurea
SMILESCc1c(-c2cnn(C)c2)nn(-c2ccccc2)c1NC(=O)NC1CC2(CCC2)Oc2ccccc21
InChIInChI=1S/C27H28N6O2/c1-18-24(19-16-28-32(2)17-19)31-33(20-9-4-3-5-10-20)25(18)30-26(34)29-22-15-27(13-8-14-27)35-23-12-7-6-11-21(22)23/h3-7,9-12,16-17,22H,8,13-15H2,1-2H3,(H2,29,30,34)
InChIKeyOOAVBASJPOWSQK-UHFFFAOYSA-N
MW468.56 g/mol
LogP5.15
Rot. Bonds4

About 1-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]-3-spiro[3,4-dihydrochromene-2,1'-cyclobutane]-4-ylurea

1-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]-3-spiro[3,4-dihydrochromene-2,1'-cyclobutane]-4-ylurea (PubChem CID 90169279) has the molecular formula C27H28N6O2 and a molecular weight of 468.56 g/mol. Its IUPAC name is 1-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]-3-spiro[3,4-dihydrochromene-2,1'-cyclobutane]-4-ylurea.

Molecular Properties

Compound Name1-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]-3-spiro[3,4-dihydrochromene-2,1'-cyclobutane]-4-ylurea
PubChem CID90169279
Molecular FormulaC27H28N6O2
Molecular Weight468.56 g/mol
Exact Mass468.23
IUPAC Name1-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]-3-spiro[3,4-dihydrochromene-2,1'-cyclobutane]-4-ylurea
SMILESCc1c(-c2cnn(C)c2)nn(-c2ccccc2)c1NC(=O)NC1CC2(CCC2)Oc2ccccc21
InChIInChI=1S/C27H28N6O2/c1-18-24(19-16-28-32(2)17-19)31-33(20-9-4-3-5-10-20)25(18)30-26(34)29-22-15-27(13-8-14-27)35-23-12-7-6-11-21(22)23/h3-7,9-12,16-17,22H,8,13-15H2,1-2H3,(H2,29,30,34)
InChIKeyOOAVBASJPOWSQK-UHFFFAOYSA-N
XLogP5.15
TPSA86.00 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.56
LogP ≤ 55.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 1-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]-3-spiro[3,4-dihydrochromene-2,1'-cyclobutane]-4-ylurea 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-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]-3-spiro[3,4-dihydrochromene-2,1'-cyclobutane]-4-ylurea?
The IUPAC name of 1-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]-3-spiro[3,4-dihydrochromene-2,1'-cyclobutane]-4-ylurea (CID 90169279) is 1-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]-3-spiro[3,4-dihydrochromene-2,1'-cyclobutane]-4-ylurea.
What is the SMILES notation for 1-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]-3-spiro[3,4-dihydrochromene-2,1'-cyclobutane]-4-ylurea?
The canonical SMILES for 1-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]-3-spiro[3,4-dihydrochromene-2,1'-cyclobutane]-4-ylurea is Cc1c(-c2cnn(C)c2)nn(-c2ccccc2)c1NC(=O)NC1CC2(CCC2)Oc2ccccc21.
What is the InChIKey of 1-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]-3-spiro[3,4-dihydrochromene-2,1'-cyclobutane]-4-ylurea?
The InChIKey is OOAVBASJPOWSQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28N6O2/c1-18-24(19-16-28-32(2)17-19)31-33(20-9-4-3-5-10-20)25(18)30-26(34)29-22-15-27(13-8-14-27)35-23-12-7-6-11-21(22)23/h3-7,9-12,16-17,22H,8,13-15H2,1-2H3,(H2,29,30,34).
What are the key properties of 1-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]-3-spiro[3,4-dihydrochromene-2,1'-cyclobutane]-4-ylurea?
1-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]-3-spiro[3,4-dihydrochromene-2,1'-cyclobutane]-4-ylurea has a molecular weight of 468.56 g/mol, XLogP of 5.15, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]-3-spiro[3,4-dihydrochromene-2,1'-cyclobutane]-4-ylurea is sourced from PubChem (CID 90169279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).