1-[2-[[(3S)-oxolan-3-yl]methyl]pyrazol-3-yl]-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]urea

C16H24N6O2 — CID 99709352

IUPAC1-[2-[[(3S)-oxolan-3-yl]methyl]pyrazol-3-yl]-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]urea
SMILESCc1nn(C)c(C)c1CNC(=O)Nc1ccnn1C[C@@H]1CCOC1
InChIInChI=1S/C16H24N6O2/c1-11-14(12(2)21(3)20-11)8-17-16(23)19-15-4-6-18-22(15)9-13-5-7-24-10-13/h4,6,13H,5,7-10H2,1-3H3,(H2,17,19,23)/t13-/m0/s1
InChIKeyCCNAFTWZZDDOQH-ZDUSSCGKSA-N
MW332.41 g/mol
LogP1.59
Rot. Bonds5

About 1-[2-[[(3S)-oxolan-3-yl]methyl]pyrazol-3-yl]-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]urea

1-[2-[[(3S)-oxolan-3-yl]methyl]pyrazol-3-yl]-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]urea (PubChem CID 99709352) has the molecular formula C16H24N6O2 and a molecular weight of 332.41 g/mol. Its IUPAC name is 1-[2-[[(3S)-oxolan-3-yl]methyl]pyrazol-3-yl]-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]urea.

Molecular Properties

Compound Name1-[2-[[(3S)-oxolan-3-yl]methyl]pyrazol-3-yl]-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]urea
PubChem CID99709352
Molecular FormulaC16H24N6O2
Molecular Weight332.41 g/mol
Exact Mass332.20
IUPAC Name1-[2-[[(3S)-oxolan-3-yl]methyl]pyrazol-3-yl]-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]urea
SMILESCc1nn(C)c(C)c1CNC(=O)Nc1ccnn1C[C@@H]1CCOC1
InChIInChI=1S/C16H24N6O2/c1-11-14(12(2)21(3)20-11)8-17-16(23)19-15-4-6-18-22(15)9-13-5-7-24-10-13/h4,6,13H,5,7-10H2,1-3H3,(H2,17,19,23)/t13-/m0/s1
InChIKeyCCNAFTWZZDDOQH-ZDUSSCGKSA-N
XLogP1.59
TPSA86.00 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.41
LogP ≤ 51.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[[(3S)-oxolan-3-yl]methyl]pyrazol-3-yl]-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]urea?
The IUPAC name of 1-[2-[[(3S)-oxolan-3-yl]methyl]pyrazol-3-yl]-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]urea (CID 99709352) is 1-[2-[[(3S)-oxolan-3-yl]methyl]pyrazol-3-yl]-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]urea.
What is the SMILES notation for 1-[2-[[(3S)-oxolan-3-yl]methyl]pyrazol-3-yl]-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]urea?
The canonical SMILES for 1-[2-[[(3S)-oxolan-3-yl]methyl]pyrazol-3-yl]-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]urea is Cc1nn(C)c(C)c1CNC(=O)Nc1ccnn1C[C@@H]1CCOC1.
What is the InChIKey of 1-[2-[[(3S)-oxolan-3-yl]methyl]pyrazol-3-yl]-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]urea?
The InChIKey is CCNAFTWZZDDOQH-ZDUSSCGKSA-N. The full InChI is InChI=1S/C16H24N6O2/c1-11-14(12(2)21(3)20-11)8-17-16(23)19-15-4-6-18-22(15)9-13-5-7-24-10-13/h4,6,13H,5,7-10H2,1-3H3,(H2,17,19,23)/t13-/m0/s1.
What are the key properties of 1-[2-[[(3S)-oxolan-3-yl]methyl]pyrazol-3-yl]-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]urea?
1-[2-[[(3S)-oxolan-3-yl]methyl]pyrazol-3-yl]-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]urea has a molecular weight of 332.41 g/mol, XLogP of 1.59, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[[(3S)-oxolan-3-yl]methyl]pyrazol-3-yl]-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]urea is sourced from PubChem (CID 99709352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).