3-[1-(2-methoxyethyl)pyrazol-3-yl]-1-[[(2R)-oxolan-2-yl]methyl]-1-prop-2-ynylurea

C15H22N4O3 — CID 97063114

IUPAC3-[1-(2-methoxyethyl)pyrazol-3-yl]-1-[[(2R)-oxolan-2-yl]methyl]-1-prop-2-ynylurea
SMILESC#CCN(C[C@H]1CCCO1)C(=O)Nc1ccn(CCOC)n1
InChIInChI=1S/C15H22N4O3/c1-3-7-18(12-13-5-4-10-22-13)15(20)16-14-6-8-19(17-14)9-11-21-2/h1,6,8,13H,4-5,7,9-12H2,2H3,(H,16,17,20)/t13-/m1/s1
InChIKeyBUXNNLAWGVZXNW-CYBMUJFWSA-N
MW306.37 g/mol
LogP1.18
Rot. Bonds7

About 3-[1-(2-methoxyethyl)pyrazol-3-yl]-1-[[(2R)-oxolan-2-yl]methyl]-1-prop-2-ynylurea

3-[1-(2-methoxyethyl)pyrazol-3-yl]-1-[[(2R)-oxolan-2-yl]methyl]-1-prop-2-ynylurea (PubChem CID 97063114) has the molecular formula C15H22N4O3 and a molecular weight of 306.37 g/mol. Its IUPAC name is 3-[1-(2-methoxyethyl)pyrazol-3-yl]-1-[[(2R)-oxolan-2-yl]methyl]-1-prop-2-ynylurea.

Molecular Properties

Compound Name3-[1-(2-methoxyethyl)pyrazol-3-yl]-1-[[(2R)-oxolan-2-yl]methyl]-1-prop-2-ynylurea
PubChem CID97063114
Molecular FormulaC15H22N4O3
Molecular Weight306.37 g/mol
Exact Mass306.17
IUPAC Name3-[1-(2-methoxyethyl)pyrazol-3-yl]-1-[[(2R)-oxolan-2-yl]methyl]-1-prop-2-ynylurea
SMILESC#CCN(C[C@H]1CCCO1)C(=O)Nc1ccn(CCOC)n1
InChIInChI=1S/C15H22N4O3/c1-3-7-18(12-13-5-4-10-22-13)15(20)16-14-6-8-19(17-14)9-11-21-2/h1,6,8,13H,4-5,7,9-12H2,2H3,(H,16,17,20)/t13-/m1/s1
InChIKeyBUXNNLAWGVZXNW-CYBMUJFWSA-N
XLogP1.18
TPSA68.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.37
LogP ≤ 51.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(2S,6R)-2,6-dimethyl-N-(2-methylpyrazol-3-yl)morpholine-4-carboxamide
CID 86800094
1-(2-cyclopentylpyrazol-3-yl)-3-[[(2R)-oxolan-2-yl]methyl]urea
CID 94201395
(3R)-N-(1-cyclohexylpyrazol-3-yl)-3-propan-2-yloxypyrrolidine-1-carboxamide
CID 138001530
1-[1-(2,2-Difluoroethyl)pyrazol-3-yl]-3-[1-(oxolan-2-yl)propyl]urea
CID 71909215
1-[1-(2,2-difluoroethyl)pyrazol-3-yl]-3-[(1S)-1-[(2S)-oxolan-2-yl]propyl]urea
CID 97095878
1-[1-(2,2-difluoroethyl)pyrazol-3-yl]-3-[(1R)-1-[(2S)-oxolan-2-yl]propyl]urea
CID 97095879
1-[1-(2,2-difluoroethyl)pyrazol-3-yl]-3-[(1S)-1-[(2R)-oxolan-2-yl]propyl]urea
CID 97095880
1-[1-(2,2-difluoroethyl)pyrazol-3-yl]-3-[(1R)-1-[(2R)-oxolan-2-yl]propyl]urea
CID 97095881
(2R)-2-(methoxymethyl)-2-propyl-N-[1-(2,2,2-trifluoroethyl)pyrazol-3-yl]pyrrolidine-1-carboxamide
CID 99842492
(2S)-2-(methoxymethyl)-2-propyl-N-[1-(2,2,2-trifluoroethyl)pyrazol-3-yl]pyrrolidine-1-carboxamide
CID 99842493
2-(methoxymethyl)-2-propyl-N-[1-(2,2,2-trifluoroethyl)pyrazol-3-yl]pyrrolidine-1-carboxamide
CID 121518597
N,N-dimethyl-2-(oxolan-2-ylmethyl)pyrazol-3-amine
CID 142163207

Frequently Asked Questions

What is the IUPAC name of 3-[1-(2-methoxyethyl)pyrazol-3-yl]-1-[[(2R)-oxolan-2-yl]methyl]-1-prop-2-ynylurea?
The IUPAC name of 3-[1-(2-methoxyethyl)pyrazol-3-yl]-1-[[(2R)-oxolan-2-yl]methyl]-1-prop-2-ynylurea (CID 97063114) is 3-[1-(2-methoxyethyl)pyrazol-3-yl]-1-[[(2R)-oxolan-2-yl]methyl]-1-prop-2-ynylurea.
What is the SMILES notation for 3-[1-(2-methoxyethyl)pyrazol-3-yl]-1-[[(2R)-oxolan-2-yl]methyl]-1-prop-2-ynylurea?
The canonical SMILES for 3-[1-(2-methoxyethyl)pyrazol-3-yl]-1-[[(2R)-oxolan-2-yl]methyl]-1-prop-2-ynylurea is C#CCN(C[C@H]1CCCO1)C(=O)Nc1ccn(CCOC)n1.
What is the InChIKey of 3-[1-(2-methoxyethyl)pyrazol-3-yl]-1-[[(2R)-oxolan-2-yl]methyl]-1-prop-2-ynylurea?
The InChIKey is BUXNNLAWGVZXNW-CYBMUJFWSA-N. The full InChI is InChI=1S/C15H22N4O3/c1-3-7-18(12-13-5-4-10-22-13)15(20)16-14-6-8-19(17-14)9-11-21-2/h1,6,8,13H,4-5,7,9-12H2,2H3,(H,16,17,20)/t13-/m1/s1.
What are the key properties of 3-[1-(2-methoxyethyl)pyrazol-3-yl]-1-[[(2R)-oxolan-2-yl]methyl]-1-prop-2-ynylurea?
3-[1-(2-methoxyethyl)pyrazol-3-yl]-1-[[(2R)-oxolan-2-yl]methyl]-1-prop-2-ynylurea has a molecular weight of 306.37 g/mol, XLogP of 1.18, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(2-methoxyethyl)pyrazol-3-yl]-1-[[(2R)-oxolan-2-yl]methyl]-1-prop-2-ynylurea is sourced from PubChem (CID 97063114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).