1-(4,4-dimethylpentyl)-3-[(2R,3S)-2-(1-methylpyrazol-4-yl)oxolan-3-yl]urea

C16H28N4O2 — CID 86817439

IUPAC1-(4,4-dimethylpentyl)-3-[(2R,3S)-2-(1-methylpyrazol-4-yl)oxolan-3-yl]urea
SMILESCn1cc([C@H]2OCC[C@@H]2NC(=O)NCCCC(C)(C)C)cn1
InChIInChI=1S/C16H28N4O2/c1-16(2,3)7-5-8-17-15(21)19-13-6-9-22-14(13)12-10-18-20(4)11-12/h10-11,13-14H,5-9H2,1-4H3,(H2,17,19,21)/t13-,14+/m0/s1
InChIKeyZXIBWDPBLWVASD-UONOGXRCSA-N
MW308.43 g/mol
LogP2.38
Rot. Bonds5

About 1-(4,4-dimethylpentyl)-3-[(2R,3S)-2-(1-methylpyrazol-4-yl)oxolan-3-yl]urea

1-(4,4-dimethylpentyl)-3-[(2R,3S)-2-(1-methylpyrazol-4-yl)oxolan-3-yl]urea (PubChem CID 86817439) has the molecular formula C16H28N4O2 and a molecular weight of 308.43 g/mol. Its IUPAC name is 1-(4,4-dimethylpentyl)-3-[(2R,3S)-2-(1-methylpyrazol-4-yl)oxolan-3-yl]urea.

Molecular Properties

Compound Name1-(4,4-dimethylpentyl)-3-[(2R,3S)-2-(1-methylpyrazol-4-yl)oxolan-3-yl]urea
PubChem CID86817439
Molecular FormulaC16H28N4O2
Molecular Weight308.43 g/mol
Exact Mass308.22
IUPAC Name1-(4,4-dimethylpentyl)-3-[(2R,3S)-2-(1-methylpyrazol-4-yl)oxolan-3-yl]urea
SMILESCn1cc([C@H]2OCC[C@@H]2NC(=O)NCCCC(C)(C)C)cn1
InChIInChI=1S/C16H28N4O2/c1-16(2,3)7-5-8-17-15(21)19-13-6-9-22-14(13)12-10-18-20(4)11-12/h10-11,13-14H,5-9H2,1-4H3,(H2,17,19,21)/t13-,14+/m0/s1
InChIKeyZXIBWDPBLWVASD-UONOGXRCSA-N
XLogP2.38
TPSA68.18 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.43
LogP ≤ 52.38
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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Related Compounds

3-Furanamine, tetrahydro-2-(1-methyl-1H-pyrazol-4-yl)-, (2S,3R)-
CID 121553712
(2S,3S)-N-cyclopropyl-3-(2-methoxyethoxy)-2-[(1-methylpyrazol-4-yl)methyl]pyrrolidine-1-carboxamide
CID 97392012
rac-(2R,3S)-2-[1-(propan-2-yl)-1H-pyrazol-4-yl]oxolan-3-amine dihydrochloride
CID 122155807
rac-(2R,3S)-2-[1-(2-methoxyethyl)-1H-pyrazol-4-yl]oxolan-3-amine dihydrochloride
CID 122164099
1-[1-(1-cyclopropylethyl)pyrazol-4-yl]-3-[(2R,3S)-2-(1-methylpyrazol-4-yl)oxolan-3-yl]urea
CID 119034403
1-[(2R,3S)-2-(1-methylpyrazol-4-yl)oxolan-3-yl]-3-(6-oxaspiro[2.5]octan-2-yl)urea
CID 164631338
1-[1-(4-fluorocyclohexyl)ethyl]-3-[(2R,3S)-2-(1-propan-2-ylpyrazol-4-yl)oxolan-3-yl]urea
CID 164640819
N-(2,2-dimethyloxolan-3-yl)-4-(1-ethylpyrazol-4-yl)piperidine-1-carboxamide
CID 128686364
1-[(1R)-1-cyclopropyl-2-methoxyethyl]-3-[(2R,3S)-2-(1-methylpyrazol-4-yl)oxan-3-yl]urea
CID 129475288
rac-(2R,3S)-2-[1-(propan-2-yl)-1H-pyrazol-4-yl]oxolan-3-amine
CID 122155808
rac-(2R,3S)-2-[1-(cyclopropylmethyl)-1H-pyrazol-4-yl]oxolan-3-amine
CID 122164222
3,3-difluoro-N-[[(2R,3S)-2-(1-methylpyrazol-4-yl)oxolan-3-yl]methyl]pyrrolidine-1-carboxamide
CID 128736970

Frequently Asked Questions

What is the IUPAC name of 1-(4,4-dimethylpentyl)-3-[(2R,3S)-2-(1-methylpyrazol-4-yl)oxolan-3-yl]urea?
The IUPAC name of 1-(4,4-dimethylpentyl)-3-[(2R,3S)-2-(1-methylpyrazol-4-yl)oxolan-3-yl]urea (CID 86817439) is 1-(4,4-dimethylpentyl)-3-[(2R,3S)-2-(1-methylpyrazol-4-yl)oxolan-3-yl]urea.
What is the SMILES notation for 1-(4,4-dimethylpentyl)-3-[(2R,3S)-2-(1-methylpyrazol-4-yl)oxolan-3-yl]urea?
The canonical SMILES for 1-(4,4-dimethylpentyl)-3-[(2R,3S)-2-(1-methylpyrazol-4-yl)oxolan-3-yl]urea is Cn1cc([C@H]2OCC[C@@H]2NC(=O)NCCCC(C)(C)C)cn1.
What is the InChIKey of 1-(4,4-dimethylpentyl)-3-[(2R,3S)-2-(1-methylpyrazol-4-yl)oxolan-3-yl]urea?
The InChIKey is ZXIBWDPBLWVASD-UONOGXRCSA-N. The full InChI is InChI=1S/C16H28N4O2/c1-16(2,3)7-5-8-17-15(21)19-13-6-9-22-14(13)12-10-18-20(4)11-12/h10-11,13-14H,5-9H2,1-4H3,(H2,17,19,21)/t13-,14+/m0/s1.
What are the key properties of 1-(4,4-dimethylpentyl)-3-[(2R,3S)-2-(1-methylpyrazol-4-yl)oxolan-3-yl]urea?
1-(4,4-dimethylpentyl)-3-[(2R,3S)-2-(1-methylpyrazol-4-yl)oxolan-3-yl]urea has a molecular weight of 308.43 g/mol, XLogP of 2.38, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4,4-dimethylpentyl)-3-[(2R,3S)-2-(1-methylpyrazol-4-yl)oxolan-3-yl]urea is sourced from PubChem (CID 86817439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).