1-[(3R)-3-hydroxyspiro[3,4-dihydrochromene-2,1'-cyclobutane]-4-yl]-3-(3-methoxy-4-methyl-1-phenylpyrazol-5-yl)urea

C24H26N4O4 — CID 122657977

IUPAC1-[(3R)-3-hydroxyspiro[3,4-dihydrochromene-2,1'-cyclobutane]-4-yl]-3-(3-methoxy-4-methyl-1-phenylpyrazol-5-yl)urea
SMILESCOc1nn(-c2ccccc2)c(NC(=O)NC2c3ccccc3OC3(CCC3)[C@@H]2O)c1C
InChIInChI=1S/C24H26N4O4/c1-15-21(28(27-22(15)31-2)16-9-4-3-5-10-16)26-23(30)25-19-17-11-6-7-12-18(17)32-24(20(19)29)13-8-14-24/h3-7,9-12,19-20,29H,8,13-14H2,1-2H3,(H2,25,26,30)/t19?,20-/m1/s1
InChIKeyKJZUFTCYZOYVCF-GFOWMXPYSA-N
MW434.50 g/mol
LogP3.73
Rot. Bonds4

About 1-[(3R)-3-hydroxyspiro[3,4-dihydrochromene-2,1'-cyclobutane]-4-yl]-3-(3-methoxy-4-methyl-1-phenylpyrazol-5-yl)urea

1-[(3R)-3-hydroxyspiro[3,4-dihydrochromene-2,1'-cyclobutane]-4-yl]-3-(3-methoxy-4-methyl-1-phenylpyrazol-5-yl)urea (PubChem CID 122657977) has the molecular formula C24H26N4O4 and a molecular weight of 434.50 g/mol. Its IUPAC name is 1-[(3R)-3-hydroxyspiro[3,4-dihydrochromene-2,1'-cyclobutane]-4-yl]-3-(3-methoxy-4-methyl-1-phenylpyrazol-5-yl)urea.

Molecular Properties

Compound Name1-[(3R)-3-hydroxyspiro[3,4-dihydrochromene-2,1'-cyclobutane]-4-yl]-3-(3-methoxy-4-methyl-1-phenylpyrazol-5-yl)urea
PubChem CID122657977
Molecular FormulaC24H26N4O4
Molecular Weight434.50 g/mol
Exact Mass434.20
IUPAC Name1-[(3R)-3-hydroxyspiro[3,4-dihydrochromene-2,1'-cyclobutane]-4-yl]-3-(3-methoxy-4-methyl-1-phenylpyrazol-5-yl)urea
SMILESCOc1nn(-c2ccccc2)c(NC(=O)NC2c3ccccc3OC3(CCC3)[C@@H]2O)c1C
InChIInChI=1S/C24H26N4O4/c1-15-21(28(27-22(15)31-2)16-9-4-3-5-10-16)26-23(30)25-19-17-11-6-7-12-18(17)32-24(20(19)29)13-8-14-24/h3-7,9-12,19-20,29H,8,13-14H2,1-2H3,(H2,25,26,30)/t19?,20-/m1/s1
InChIKeyKJZUFTCYZOYVCF-GFOWMXPYSA-N
XLogP3.73
TPSA97.64 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.50
LogP ≤ 53.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

1-(3-methoxy-4-methyl-1-phenylpyrazol-5-yl)-3-methylurea
CID 123778473
1-[(2S)-2-hydroxyspiro[1,2-dihydroindene-3,1'-cyclopropane]-1-yl]-3-[4-methyl-3-(2-methylpyrimidin-5-yl)-1-phenylpyrazol-5-yl]urea
CID 122658049
1-(2-hydroxyspiro[1,2-dihydroindene-3,1'-cyclopropane]-1-yl)-3-[4-methyl-3-(2-methylpyrimidin-5-yl)-1-phenylpyrazol-5-yl]urea
CID 122658048
1-[3-[2-(dimethylamino)ethoxy]-4-methyl-1-phenylpyrazol-5-yl]-3-(2-hydroxy-4,4-dimethyl-2,3-dihydro-1H-naphthalen-1-yl)urea
CID 123797032
phenyl N-(3-methoxy-4-methyl-1-phenylpyrazol-5-yl)carbamate
CID 90168580
1-[(2R)-2-hydroxyspiro[1,2-dihydroindene-3,1'-cyclopropane]-1-yl]-3-[4-methyl-3-[[(2R)-4-methylmorpholin-2-yl]methoxy]-1-phenylpyrazol-5-yl]urea
CID 158448195
1-(2-hydroxy-3,3-dimethyl-1,2-dihydroinden-1-yl)-3-[4-methyl-3-(2-methylpyrimidin-5-yl)-1-phenylpyrazol-5-yl]urea
CID 123327662
1-[(2S,3R)-2-hydroxy-3-methoxy-4,4-dimethyl-2,3-dihydro-1H-naphthalen-1-yl]-3-[4-methyl-3-(2-methylpyrimidin-5-yl)-1-phenylpyrazol-5-yl]urea
CID 139318983
(1R,2R)-1-[[hydroxy-[(3-methoxy-4-methyl-1-phenylpyrazol-5-yl)amino]methyl]amino]spiro[1,2-dihydroindene-3,1'-cyclopropane]-2-ol
CID 139461296
1-(3-ethoxy-4-methyl-1-phenylpyrazol-5-yl)-3-[(3S,4R)-1-(2-methylpyrazol-3-yl)-4-phenylpyrrolidin-3-yl]urea
CID 71041401
1-[(1R,2R)-5-fluoro-2-hydroxyspiro[1,2-dihydroindene-3,1'-cyclopropane]-1-yl]-3-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]urea
CID 90169169
1-(5-fluoro-2-hydroxyspiro[1,2-dihydroindene-3,1'-cyclopropane]-1-yl)-3-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]urea
CID 122658035

Frequently Asked Questions

What is the IUPAC name of 1-[(3R)-3-hydroxyspiro[3,4-dihydrochromene-2,1'-cyclobutane]-4-yl]-3-(3-methoxy-4-methyl-1-phenylpyrazol-5-yl)urea?
The IUPAC name of 1-[(3R)-3-hydroxyspiro[3,4-dihydrochromene-2,1'-cyclobutane]-4-yl]-3-(3-methoxy-4-methyl-1-phenylpyrazol-5-yl)urea (CID 122657977) is 1-[(3R)-3-hydroxyspiro[3,4-dihydrochromene-2,1'-cyclobutane]-4-yl]-3-(3-methoxy-4-methyl-1-phenylpyrazol-5-yl)urea.
What is the SMILES notation for 1-[(3R)-3-hydroxyspiro[3,4-dihydrochromene-2,1'-cyclobutane]-4-yl]-3-(3-methoxy-4-methyl-1-phenylpyrazol-5-yl)urea?
The canonical SMILES for 1-[(3R)-3-hydroxyspiro[3,4-dihydrochromene-2,1'-cyclobutane]-4-yl]-3-(3-methoxy-4-methyl-1-phenylpyrazol-5-yl)urea is COc1nn(-c2ccccc2)c(NC(=O)NC2c3ccccc3OC3(CCC3)[C@@H]2O)c1C.
What is the InChIKey of 1-[(3R)-3-hydroxyspiro[3,4-dihydrochromene-2,1'-cyclobutane]-4-yl]-3-(3-methoxy-4-methyl-1-phenylpyrazol-5-yl)urea?
The InChIKey is KJZUFTCYZOYVCF-GFOWMXPYSA-N. The full InChI is InChI=1S/C24H26N4O4/c1-15-21(28(27-22(15)31-2)16-9-4-3-5-10-16)26-23(30)25-19-17-11-6-7-12-18(17)32-24(20(19)29)13-8-14-24/h3-7,9-12,19-20,29H,8,13-14H2,1-2H3,(H2,25,26,30)/t19?,20-/m1/s1.
What are the key properties of 1-[(3R)-3-hydroxyspiro[3,4-dihydrochromene-2,1'-cyclobutane]-4-yl]-3-(3-methoxy-4-methyl-1-phenylpyrazol-5-yl)urea?
1-[(3R)-3-hydroxyspiro[3,4-dihydrochromene-2,1'-cyclobutane]-4-yl]-3-(3-methoxy-4-methyl-1-phenylpyrazol-5-yl)urea has a molecular weight of 434.50 g/mol, XLogP of 3.73, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R)-3-hydroxyspiro[3,4-dihydrochromene-2,1'-cyclobutane]-4-yl]-3-(3-methoxy-4-methyl-1-phenylpyrazol-5-yl)urea is sourced from PubChem (CID 122657977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).