1-[(1S,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-3-(2-phenyl-5,6-dihydro-4H-cyclopenta[c]pyrazol-3-yl)urea

C22H22N4O2 — CID 163745333

IUPAC1-[(1S,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-3-(2-phenyl-5,6-dihydro-4H-cyclopenta[c]pyrazol-3-yl)urea
SMILESO=C(Nc1c2c(nn1-c1ccccc1)CCC2)N[C@H]1c2ccccc2C[C@@H]1O
InChIInChI=1S/C22H22N4O2/c27-19-13-14-7-4-5-10-16(14)20(19)23-22(28)24-21-17-11-6-12-18(17)25-26(21)15-8-2-1-3-9-15/h1-5,7-10,19-20,27H,6,11-13H2,(H2,23,24,28)/t19-,20-/m0/s1
InChIKeyLLJDMFFUXCXDAH-PMACEKPBSA-N
MW374.44 g/mol
LogP3.14
Rot. Bonds3

About 1-[(1S,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-3-(2-phenyl-5,6-dihydro-4H-cyclopenta[c]pyrazol-3-yl)urea

1-[(1S,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-3-(2-phenyl-5,6-dihydro-4H-cyclopenta[c]pyrazol-3-yl)urea (PubChem CID 163745333) has the molecular formula C22H22N4O2 and a molecular weight of 374.44 g/mol. Its IUPAC name is 1-[(1S,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-3-(2-phenyl-5,6-dihydro-4H-cyclopenta[c]pyrazol-3-yl)urea.

Molecular Properties

Compound Name1-[(1S,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-3-(2-phenyl-5,6-dihydro-4H-cyclopenta[c]pyrazol-3-yl)urea
PubChem CID163745333
Molecular FormulaC22H22N4O2
Molecular Weight374.44 g/mol
Exact Mass374.17
IUPAC Name1-[(1S,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-3-(2-phenyl-5,6-dihydro-4H-cyclopenta[c]pyrazol-3-yl)urea
SMILESO=C(Nc1c2c(nn1-c1ccccc1)CCC2)N[C@H]1c2ccccc2C[C@@H]1O
InChIInChI=1S/C22H22N4O2/c27-19-13-14-7-4-5-10-16(14)20(19)23-22(28)24-21-17-11-6-12-18(17)25-26(21)15-8-2-1-3-9-15/h1-5,7-10,19-20,27H,6,11-13H2,(H2,23,24,28)/t19-,20-/m0/s1
InChIKeyLLJDMFFUXCXDAH-PMACEKPBSA-N
XLogP3.14
TPSA79.18 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.44
LogP ≤ 53.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

1-[(1R,2R)-2-hydroxy-4,4-dimethyl-2,3-dihydro-1H-naphthalen-1-yl]-3-(2-phenyl-4,6-dihydrofuro[3,4-c]pyrazol-3-yl)urea
CID 90169144
1-[(2R,3S,4R)-2-methyl-4-phenyl-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]-3-(2-phenyl-5,6-dihydro-4H-cyclopenta[c]pyrazol-3-yl)urea
CID 118128767
1-[(2R,4R)-2-methyl-4-phenyl-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]-3-(2-phenyl-5,6-dihydro-4H-cyclopenta[c]pyrazol-3-yl)urea
CID 118148469
3,4-difluoro-N-(2-phenyl-5,6-dihydro-4H-cyclopenta[c]pyrazol-3-yl)benzamide
CID 43036733
1-[(3S,4R)-1-(1H-imidazol-2-ylmethyl)-4-phenylpyrrolidin-3-yl]-3-(2-phenyl-5,6-dihydro-4H-cyclopenta[c]pyrazol-3-yl)urea
CID 118128442
1-[(3S,4S,5S)-5-methyl-4-phenyl-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]-3-(2-phenyl-5,6-dihydro-4H-cyclopenta[c]pyrazol-3-yl)urea
CID 118150186
1-(2-phenyl-5,6-dihydro-4H-cyclopenta[c]pyrazol-3-yl)-3-[4-phenyl-1-[2-(trifluoromethoxy)ethyl]pyrrolidin-3-yl]urea
CID 118128871
1-(2-hydroxy-2,3-dihydro-1H-inden-1-yl)-3-pyridin-4-ylurea
CID 110895973
methyl 3-methoxy-2-[(4S)-3-phenyl-4-[(2-phenyl-5,6-dihydro-4H-cyclopenta[c]pyrazol-3-yl)carbamoylamino]pyrrolidin-1-yl]propanoate
CID 71041399
1-[(3S,4R)-4-(4-fluorophenyl)-1-[2-(methylamino)ethyl]pyrrolidin-3-yl]-3-(2-phenyl-5,6-dihydro-4H-cyclopenta[c]pyrazol-3-yl)urea
CID 118128538
1-[(3R,4S)-1-(2-methoxyethyl)-4-phenylpyrrolidin-3-yl]-3-(2-phenyl-4,5,6,7-tetrahydroindazol-3-yl)urea
CID 118128926
1-[(3S,4R)-1-(2-methoxyethyl)-4-phenylpyrrolidin-3-yl]-3-(2-phenyl-4,5,6,7-tetrahydroindazol-3-yl)urea
CID 71471061

Frequently Asked Questions

What is the IUPAC name of 1-[(1S,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-3-(2-phenyl-5,6-dihydro-4H-cyclopenta[c]pyrazol-3-yl)urea?
The IUPAC name of 1-[(1S,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-3-(2-phenyl-5,6-dihydro-4H-cyclopenta[c]pyrazol-3-yl)urea (CID 163745333) is 1-[(1S,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-3-(2-phenyl-5,6-dihydro-4H-cyclopenta[c]pyrazol-3-yl)urea.
What is the SMILES notation for 1-[(1S,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-3-(2-phenyl-5,6-dihydro-4H-cyclopenta[c]pyrazol-3-yl)urea?
The canonical SMILES for 1-[(1S,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-3-(2-phenyl-5,6-dihydro-4H-cyclopenta[c]pyrazol-3-yl)urea is O=C(Nc1c2c(nn1-c1ccccc1)CCC2)N[C@H]1c2ccccc2C[C@@H]1O.
What is the InChIKey of 1-[(1S,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-3-(2-phenyl-5,6-dihydro-4H-cyclopenta[c]pyrazol-3-yl)urea?
The InChIKey is LLJDMFFUXCXDAH-PMACEKPBSA-N. The full InChI is InChI=1S/C22H22N4O2/c27-19-13-14-7-4-5-10-16(14)20(19)23-22(28)24-21-17-11-6-12-18(17)25-26(21)15-8-2-1-3-9-15/h1-5,7-10,19-20,27H,6,11-13H2,(H2,23,24,28)/t19-,20-/m0/s1.
What are the key properties of 1-[(1S,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-3-(2-phenyl-5,6-dihydro-4H-cyclopenta[c]pyrazol-3-yl)urea?
1-[(1S,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-3-(2-phenyl-5,6-dihydro-4H-cyclopenta[c]pyrazol-3-yl)urea has a molecular weight of 374.44 g/mol, XLogP of 3.14, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-3-(2-phenyl-5,6-dihydro-4H-cyclopenta[c]pyrazol-3-yl)urea is sourced from PubChem (CID 163745333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).