1-(1-tert-butylpyrazol-4-yl)-3-[(1S)-1-[(3R)-oxolan-3-yl]prop-2-ynyl]urea

C15H22N4O2 — CID 100697344

IUPAC1-(1-tert-butylpyrazol-4-yl)-3-[(1S)-1-[(3R)-oxolan-3-yl]prop-2-ynyl]urea
SMILESC#C[C@@H](NC(=O)Nc1cnn(C(C)(C)C)c1)[C@H]1CCOC1
InChIInChI=1S/C15H22N4O2/c1-5-13(11-6-7-21-10-11)18-14(20)17-12-8-16-19(9-12)15(2,3)4/h1,8-9,11,13H,6-7,10H2,2-4H3,(H2,17,18,20)/t11-,13+/m0/s1
InChIKeyZUZUZOHCQGYINE-WCQYABFASA-N
MW290.37 g/mol
LogP1.80
Rot. Bonds3

About 1-(1-tert-butylpyrazol-4-yl)-3-[(1S)-1-[(3R)-oxolan-3-yl]prop-2-ynyl]urea

1-(1-tert-butylpyrazol-4-yl)-3-[(1S)-1-[(3R)-oxolan-3-yl]prop-2-ynyl]urea (PubChem CID 100697344) has the molecular formula C15H22N4O2 and a molecular weight of 290.37 g/mol. Its IUPAC name is 1-(1-tert-butylpyrazol-4-yl)-3-[(1S)-1-[(3R)-oxolan-3-yl]prop-2-ynyl]urea.

Molecular Properties

Compound Name1-(1-tert-butylpyrazol-4-yl)-3-[(1S)-1-[(3R)-oxolan-3-yl]prop-2-ynyl]urea
PubChem CID100697344
Molecular FormulaC15H22N4O2
Molecular Weight290.37 g/mol
Exact Mass290.17
IUPAC Name1-(1-tert-butylpyrazol-4-yl)-3-[(1S)-1-[(3R)-oxolan-3-yl]prop-2-ynyl]urea
SMILESC#C[C@@H](NC(=O)Nc1cnn(C(C)(C)C)c1)[C@H]1CCOC1
InChIInChI=1S/C15H22N4O2/c1-5-13(11-6-7-21-10-11)18-14(20)17-12-8-16-19(9-12)15(2,3)4/h1,8-9,11,13H,6-7,10H2,2-4H3,(H2,17,18,20)/t11-,13+/m0/s1
InChIKeyZUZUZOHCQGYINE-WCQYABFASA-N
XLogP1.80
TPSA68.18 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.37
LogP ≤ 51.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-[3-fluoro-4-(4-methylpyrazol-1-yl)phenyl]-3-[(1R)-1-[(3R)-oxolan-3-yl]prop-2-ynyl]urea
CID 99794108
1-[3-fluoro-4-(4-methylpyrazol-1-yl)phenyl]-3-[(1S)-1-[(3S)-oxolan-3-yl]prop-2-ynyl]urea
CID 99794107
(3S)-N-(1-tert-butylpyrazol-4-yl)-4-cyclopentylmorpholine-3-carboxamide
CID 129400309
2,2-dimethyl-N-[2-oxo-2-[[(1R)-1-[(3S)-oxolan-3-yl]prop-2-ynyl]amino]ethyl]propanamide
CID 99787623
N-(1-tert-butylpyrazol-4-yl)oxolane-2-carboxamide
CID 47463711
1-[1-[2-(dimethylamino)ethyl]pyrazol-3-yl]-3-[(1R)-1-[(3R)-oxolan-3-yl]prop-2-ynyl]urea
CID 99794112
1-tert-butyl-3-[1-(oxolan-3-yl)pyrazol-4-yl]urea
CID 72719638
N-(1-tert-butylpyrazol-4-yl)-5-oxaspiro[2.4]heptane-2-carboxamide
CID 127874853
2-amino-N-(1-tert-butylpyrazol-4-yl)propanamide
CID 119307372
(3R)-N-[1-[(3S)-oxolan-3-yl]pyrazol-4-yl]oxolane-3-carboxamide
CID 97428174
N-(1-tert-butylpyrazol-4-yl)-2-(1-methylpyrazol-4-yl)acetamide
CID 138992861
N-[1-(oxolan-3-yl)pyrazol-4-yl]cyclobutanecarboxamide
CID 71810120

Frequently Asked Questions

What is the IUPAC name of 1-(1-tert-butylpyrazol-4-yl)-3-[(1S)-1-[(3R)-oxolan-3-yl]prop-2-ynyl]urea?
The IUPAC name of 1-(1-tert-butylpyrazol-4-yl)-3-[(1S)-1-[(3R)-oxolan-3-yl]prop-2-ynyl]urea (CID 100697344) is 1-(1-tert-butylpyrazol-4-yl)-3-[(1S)-1-[(3R)-oxolan-3-yl]prop-2-ynyl]urea.
What is the SMILES notation for 1-(1-tert-butylpyrazol-4-yl)-3-[(1S)-1-[(3R)-oxolan-3-yl]prop-2-ynyl]urea?
The canonical SMILES for 1-(1-tert-butylpyrazol-4-yl)-3-[(1S)-1-[(3R)-oxolan-3-yl]prop-2-ynyl]urea is C#C[C@@H](NC(=O)Nc1cnn(C(C)(C)C)c1)[C@H]1CCOC1.
What is the InChIKey of 1-(1-tert-butylpyrazol-4-yl)-3-[(1S)-1-[(3R)-oxolan-3-yl]prop-2-ynyl]urea?
The InChIKey is ZUZUZOHCQGYINE-WCQYABFASA-N. The full InChI is InChI=1S/C15H22N4O2/c1-5-13(11-6-7-21-10-11)18-14(20)17-12-8-16-19(9-12)15(2,3)4/h1,8-9,11,13H,6-7,10H2,2-4H3,(H2,17,18,20)/t11-,13+/m0/s1.
What are the key properties of 1-(1-tert-butylpyrazol-4-yl)-3-[(1S)-1-[(3R)-oxolan-3-yl]prop-2-ynyl]urea?
1-(1-tert-butylpyrazol-4-yl)-3-[(1S)-1-[(3R)-oxolan-3-yl]prop-2-ynyl]urea has a molecular weight of 290.37 g/mol, XLogP of 1.80, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-tert-butylpyrazol-4-yl)-3-[(1S)-1-[(3R)-oxolan-3-yl]prop-2-ynyl]urea is sourced from PubChem (CID 100697344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).