1-(2,3-dihydro-1H-inden-2-yl)-3-[2-[[(3S)-oxolan-3-yl]methyl]pyrazol-3-yl]urea

C18H22N4O2 — CID 99709604

IUPAC1-(2,3-dihydro-1H-inden-2-yl)-3-[2-[[(3S)-oxolan-3-yl]methyl]pyrazol-3-yl]urea
SMILESO=C(Nc1ccnn1C[C@@H]1CCOC1)NC1Cc2ccccc2C1
InChIInChI=1S/C18H22N4O2/c23-18(20-16-9-14-3-1-2-4-15(14)10-16)21-17-5-7-19-22(17)11-13-6-8-24-12-13/h1-5,7,13,16H,6,8-12H2,(H2,20,21,23)/t13-/m0/s1
InChIKeyGQQFOFCWFWONAC-ZDUSSCGKSA-N
MW326.40 g/mol
LogP2.21
Rot. Bonds4

About 1-(2,3-dihydro-1H-inden-2-yl)-3-[2-[[(3S)-oxolan-3-yl]methyl]pyrazol-3-yl]urea

1-(2,3-dihydro-1H-inden-2-yl)-3-[2-[[(3S)-oxolan-3-yl]methyl]pyrazol-3-yl]urea (PubChem CID 99709604) has the molecular formula C18H22N4O2 and a molecular weight of 326.40 g/mol. Its IUPAC name is 1-(2,3-dihydro-1H-inden-2-yl)-3-[2-[[(3S)-oxolan-3-yl]methyl]pyrazol-3-yl]urea.

Molecular Properties

Compound Name1-(2,3-dihydro-1H-inden-2-yl)-3-[2-[[(3S)-oxolan-3-yl]methyl]pyrazol-3-yl]urea
PubChem CID99709604
Molecular FormulaC18H22N4O2
Molecular Weight326.40 g/mol
Exact Mass326.17
IUPAC Name1-(2,3-dihydro-1H-inden-2-yl)-3-[2-[[(3S)-oxolan-3-yl]methyl]pyrazol-3-yl]urea
SMILESO=C(Nc1ccnn1C[C@@H]1CCOC1)NC1Cc2ccccc2C1
InChIInChI=1S/C18H22N4O2/c23-18(20-16-9-14-3-1-2-4-15(14)10-16)21-17-5-7-19-22(17)11-13-6-8-24-12-13/h1-5,7,13,16H,6,8-12H2,(H2,20,21,23)/t13-/m0/s1
InChIKeyGQQFOFCWFWONAC-ZDUSSCGKSA-N
XLogP2.21
TPSA68.18 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.40
LogP ≤ 52.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(2,3-dihydro-1H-inden-2-yl)-3-[2-[[(3S)-oxolan-3-yl]methyl]pyrazol-3-yl]urea?
The IUPAC name of 1-(2,3-dihydro-1H-inden-2-yl)-3-[2-[[(3S)-oxolan-3-yl]methyl]pyrazol-3-yl]urea (CID 99709604) is 1-(2,3-dihydro-1H-inden-2-yl)-3-[2-[[(3S)-oxolan-3-yl]methyl]pyrazol-3-yl]urea.
What is the SMILES notation for 1-(2,3-dihydro-1H-inden-2-yl)-3-[2-[[(3S)-oxolan-3-yl]methyl]pyrazol-3-yl]urea?
The canonical SMILES for 1-(2,3-dihydro-1H-inden-2-yl)-3-[2-[[(3S)-oxolan-3-yl]methyl]pyrazol-3-yl]urea is O=C(Nc1ccnn1C[C@@H]1CCOC1)NC1Cc2ccccc2C1.
What is the InChIKey of 1-(2,3-dihydro-1H-inden-2-yl)-3-[2-[[(3S)-oxolan-3-yl]methyl]pyrazol-3-yl]urea?
The InChIKey is GQQFOFCWFWONAC-ZDUSSCGKSA-N. The full InChI is InChI=1S/C18H22N4O2/c23-18(20-16-9-14-3-1-2-4-15(14)10-16)21-17-5-7-19-22(17)11-13-6-8-24-12-13/h1-5,7,13,16H,6,8-12H2,(H2,20,21,23)/t13-/m0/s1.
What are the key properties of 1-(2,3-dihydro-1H-inden-2-yl)-3-[2-[[(3S)-oxolan-3-yl]methyl]pyrazol-3-yl]urea?
1-(2,3-dihydro-1H-inden-2-yl)-3-[2-[[(3S)-oxolan-3-yl]methyl]pyrazol-3-yl]urea has a molecular weight of 326.40 g/mol, XLogP of 2.21, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,3-dihydro-1H-inden-2-yl)-3-[2-[[(3S)-oxolan-3-yl]methyl]pyrazol-3-yl]urea is sourced from PubChem (CID 99709604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).