1-[(2R)-1-(5-methyl-1H-pyrazol-3-yl)propan-2-yl]-3-[2-[[(3R)-oxolan-3-yl]methyl]pyrazol-3-yl]urea

C16H24N6O2 — CID 99712004

IUPAC1-[(2R)-1-(5-methyl-1H-pyrazol-3-yl)propan-2-yl]-3-[2-[[(3R)-oxolan-3-yl]methyl]pyrazol-3-yl]urea
SMILESCc1cc(C[C@@H](C)NC(=O)Nc2ccnn2C[C@H]2CCOC2)n[nH]1
InChIInChI=1S/C16H24N6O2/c1-11(7-14-8-12(2)20-21-14)18-16(23)19-15-3-5-17-22(15)9-13-4-6-24-10-13/h3,5,8,11,13H,4,6-7,9-10H2,1-2H3,(H,20,21)(H2,18,19,23)/t11-,13-/m1/s1
InChIKeyYYEHRCISXRPLME-DGCLKSJQSA-N
MW332.41 g/mol
LogP1.70
Rot. Bonds6

About 1-[(2R)-1-(5-methyl-1H-pyrazol-3-yl)propan-2-yl]-3-[2-[[(3R)-oxolan-3-yl]methyl]pyrazol-3-yl]urea

1-[(2R)-1-(5-methyl-1H-pyrazol-3-yl)propan-2-yl]-3-[2-[[(3R)-oxolan-3-yl]methyl]pyrazol-3-yl]urea (PubChem CID 99712004) has the molecular formula C16H24N6O2 and a molecular weight of 332.41 g/mol. Its IUPAC name is 1-[(2R)-1-(5-methyl-1H-pyrazol-3-yl)propan-2-yl]-3-[2-[[(3R)-oxolan-3-yl]methyl]pyrazol-3-yl]urea.

Molecular Properties

Compound Name1-[(2R)-1-(5-methyl-1H-pyrazol-3-yl)propan-2-yl]-3-[2-[[(3R)-oxolan-3-yl]methyl]pyrazol-3-yl]urea
PubChem CID99712004
Molecular FormulaC16H24N6O2
Molecular Weight332.41 g/mol
Exact Mass332.20
IUPAC Name1-[(2R)-1-(5-methyl-1H-pyrazol-3-yl)propan-2-yl]-3-[2-[[(3R)-oxolan-3-yl]methyl]pyrazol-3-yl]urea
SMILESCc1cc(C[C@@H](C)NC(=O)Nc2ccnn2C[C@H]2CCOC2)n[nH]1
InChIInChI=1S/C16H24N6O2/c1-11(7-14-8-12(2)20-21-14)18-16(23)19-15-3-5-17-22(15)9-13-4-6-24-10-13/h3,5,8,11,13H,4,6-7,9-10H2,1-2H3,(H,20,21)(H2,18,19,23)/t11-,13-/m1/s1
InChIKeyYYEHRCISXRPLME-DGCLKSJQSA-N
XLogP1.70
TPSA96.86 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.41
LogP ≤ 51.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[(2R)-1-(5-methyl-1H-pyrazol-3-yl)propan-2-yl]-3-[2-[[(3R)-oxolan-3-yl]methyl]pyrazol-3-yl]urea?
The IUPAC name of 1-[(2R)-1-(5-methyl-1H-pyrazol-3-yl)propan-2-yl]-3-[2-[[(3R)-oxolan-3-yl]methyl]pyrazol-3-yl]urea (CID 99712004) is 1-[(2R)-1-(5-methyl-1H-pyrazol-3-yl)propan-2-yl]-3-[2-[[(3R)-oxolan-3-yl]methyl]pyrazol-3-yl]urea.
What is the SMILES notation for 1-[(2R)-1-(5-methyl-1H-pyrazol-3-yl)propan-2-yl]-3-[2-[[(3R)-oxolan-3-yl]methyl]pyrazol-3-yl]urea?
The canonical SMILES for 1-[(2R)-1-(5-methyl-1H-pyrazol-3-yl)propan-2-yl]-3-[2-[[(3R)-oxolan-3-yl]methyl]pyrazol-3-yl]urea is Cc1cc(C[C@@H](C)NC(=O)Nc2ccnn2C[C@H]2CCOC2)n[nH]1.
What is the InChIKey of 1-[(2R)-1-(5-methyl-1H-pyrazol-3-yl)propan-2-yl]-3-[2-[[(3R)-oxolan-3-yl]methyl]pyrazol-3-yl]urea?
The InChIKey is YYEHRCISXRPLME-DGCLKSJQSA-N. The full InChI is InChI=1S/C16H24N6O2/c1-11(7-14-8-12(2)20-21-14)18-16(23)19-15-3-5-17-22(15)9-13-4-6-24-10-13/h3,5,8,11,13H,4,6-7,9-10H2,1-2H3,(H,20,21)(H2,18,19,23)/t11-,13-/m1/s1.
What are the key properties of 1-[(2R)-1-(5-methyl-1H-pyrazol-3-yl)propan-2-yl]-3-[2-[[(3R)-oxolan-3-yl]methyl]pyrazol-3-yl]urea?
1-[(2R)-1-(5-methyl-1H-pyrazol-3-yl)propan-2-yl]-3-[2-[[(3R)-oxolan-3-yl]methyl]pyrazol-3-yl]urea has a molecular weight of 332.41 g/mol, XLogP of 1.70, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R)-1-(5-methyl-1H-pyrazol-3-yl)propan-2-yl]-3-[2-[[(3R)-oxolan-3-yl]methyl]pyrazol-3-yl]urea is sourced from PubChem (CID 99712004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).