1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-[(3R)-2,2,5,5-tetramethyloxolan-3-yl]urea

C17H30N4O2 — CID 97340949

IUPAC1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-[(3R)-2,2,5,5-tetramethyloxolan-3-yl]urea
SMILESCc1cc(C)n(CCCNC(=O)N[C@@H]2CC(C)(C)OC2(C)C)n1
InChIInChI=1S/C17H30N4O2/c1-12-10-13(2)21(20-12)9-7-8-18-15(22)19-14-11-16(3,4)23-17(14,5)6/h10,14H,7-9,11H2,1-6H3,(H2,18,19,22)/t14-/m1/s1
InChIKeyJUEYKSJAVGOXSX-CQSZACIVSA-N
MW322.45 g/mol
LogP2.54
Rot. Bonds5

About 1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-[(3R)-2,2,5,5-tetramethyloxolan-3-yl]urea

1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-[(3R)-2,2,5,5-tetramethyloxolan-3-yl]urea (PubChem CID 97340949) has the molecular formula C17H30N4O2 and a molecular weight of 322.45 g/mol. Its IUPAC name is 1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-[(3R)-2,2,5,5-tetramethyloxolan-3-yl]urea.

Molecular Properties

Compound Name1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-[(3R)-2,2,5,5-tetramethyloxolan-3-yl]urea
PubChem CID97340949
Molecular FormulaC17H30N4O2
Molecular Weight322.45 g/mol
Exact Mass322.24
IUPAC Name1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-[(3R)-2,2,5,5-tetramethyloxolan-3-yl]urea
SMILESCc1cc(C)n(CCCNC(=O)N[C@@H]2CC(C)(C)OC2(C)C)n1
InChIInChI=1S/C17H30N4O2/c1-12-10-13(2)21(20-12)9-7-8-18-15(22)19-14-11-16(3,4)23-17(14,5)6/h10,14H,7-9,11H2,1-6H3,(H2,18,19,22)/t14-/m1/s1
InChIKeyJUEYKSJAVGOXSX-CQSZACIVSA-N
XLogP2.54
TPSA68.18 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.45
LogP ≤ 52.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-[(3R)-2,2,5,5-tetramethyloxolan-3-yl]urea?
The IUPAC name of 1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-[(3R)-2,2,5,5-tetramethyloxolan-3-yl]urea (CID 97340949) is 1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-[(3R)-2,2,5,5-tetramethyloxolan-3-yl]urea.
What is the SMILES notation for 1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-[(3R)-2,2,5,5-tetramethyloxolan-3-yl]urea?
The canonical SMILES for 1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-[(3R)-2,2,5,5-tetramethyloxolan-3-yl]urea is Cc1cc(C)n(CCCNC(=O)N[C@@H]2CC(C)(C)OC2(C)C)n1.
What is the InChIKey of 1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-[(3R)-2,2,5,5-tetramethyloxolan-3-yl]urea?
The InChIKey is JUEYKSJAVGOXSX-CQSZACIVSA-N. The full InChI is InChI=1S/C17H30N4O2/c1-12-10-13(2)21(20-12)9-7-8-18-15(22)19-14-11-16(3,4)23-17(14,5)6/h10,14H,7-9,11H2,1-6H3,(H2,18,19,22)/t14-/m1/s1.
What are the key properties of 1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-[(3R)-2,2,5,5-tetramethyloxolan-3-yl]urea?
1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-[(3R)-2,2,5,5-tetramethyloxolan-3-yl]urea has a molecular weight of 322.45 g/mol, XLogP of 2.54, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-[(3R)-2,2,5,5-tetramethyloxolan-3-yl]urea is sourced from PubChem (CID 97340949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).