1-[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-3-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]urea

C15H15F3N4O2 — CID 136580444

IUPAC1-[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-3-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]urea
SMILESO=C(Nc1cnn(CC(F)(F)F)c1)N[C@H]1c2ccccc2C[C@H]1O
InChIInChI=1S/C15H15F3N4O2/c16-15(17,18)8-22-7-10(6-19-22)20-14(24)21-13-11-4-2-1-3-9(11)5-12(13)23/h1-4,6-7,12-13,23H,5,8H2,(H2,20,21,24)/t12-,13+/m1/s1
InChIKeyGDHDGFOACPHKFU-OLZOCXBDSA-N
MW340.31 g/mol
LogP2.23
Rot. Bonds3

About 1-[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-3-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]urea

1-[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-3-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]urea (PubChem CID 136580444) has the molecular formula C15H15F3N4O2 and a molecular weight of 340.31 g/mol. Its IUPAC name is 1-[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-3-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]urea.

Molecular Properties

Compound Name1-[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-3-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]urea
PubChem CID136580444
Molecular FormulaC15H15F3N4O2
Molecular Weight340.31 g/mol
Exact Mass340.11
IUPAC Name1-[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-3-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]urea
SMILESO=C(Nc1cnn(CC(F)(F)F)c1)N[C@H]1c2ccccc2C[C@H]1O
InChIInChI=1S/C15H15F3N4O2/c16-15(17,18)8-22-7-10(6-19-22)20-14(24)21-13-11-4-2-1-3-9(11)5-12(13)23/h1-4,6-7,12-13,23H,5,8H2,(H2,20,21,24)/t12-,13+/m1/s1
InChIKeyGDHDGFOACPHKFU-OLZOCXBDSA-N
XLogP2.23
TPSA79.18 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.31
LogP ≤ 52.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 1-[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-3-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]urea?
The IUPAC name of 1-[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-3-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]urea (CID 136580444) is 1-[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-3-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]urea.
What is the SMILES notation for 1-[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-3-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]urea?
The canonical SMILES for 1-[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-3-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]urea is O=C(Nc1cnn(CC(F)(F)F)c1)N[C@H]1c2ccccc2C[C@H]1O.
What is the InChIKey of 1-[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-3-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]urea?
The InChIKey is GDHDGFOACPHKFU-OLZOCXBDSA-N. The full InChI is InChI=1S/C15H15F3N4O2/c16-15(17,18)8-22-7-10(6-19-22)20-14(24)21-13-11-4-2-1-3-9(11)5-12(13)23/h1-4,6-7,12-13,23H,5,8H2,(H2,20,21,24)/t12-,13+/m1/s1.
What are the key properties of 1-[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-3-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]urea?
1-[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-3-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]urea has a molecular weight of 340.31 g/mol, XLogP of 2.23, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-3-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]urea is sourced from PubChem (CID 136580444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).