1-[1-[2-(dimethylamino)ethyl]pyrazol-3-yl]-3-[(1R)-1-[(3R)-oxolan-3-yl]prop-2-ynyl]urea

C15H23N5O2 — CID 99794112

IUPAC1-[1-[2-(dimethylamino)ethyl]pyrazol-3-yl]-3-[(1R)-1-[(3R)-oxolan-3-yl]prop-2-ynyl]urea
SMILESC#C[C@H](NC(=O)Nc1ccn(CCN(C)C)n1)[C@H]1CCOC1
InChIInChI=1S/C15H23N5O2/c1-4-13(12-6-10-22-11-12)16-15(21)17-14-5-7-20(18-14)9-8-19(2)3/h1,5,7,12-13H,6,8-11H2,2-3H3,(H2,16,17,18,21)/t12-,13-/m0/s1
InChIKeySXNLZKHWOQOVNZ-STQMWFEESA-N
MW305.38 g/mol
LogP0.60
Rot. Bonds6

About 1-[1-[2-(dimethylamino)ethyl]pyrazol-3-yl]-3-[(1R)-1-[(3R)-oxolan-3-yl]prop-2-ynyl]urea

1-[1-[2-(dimethylamino)ethyl]pyrazol-3-yl]-3-[(1R)-1-[(3R)-oxolan-3-yl]prop-2-ynyl]urea (PubChem CID 99794112) has the molecular formula C15H23N5O2 and a molecular weight of 305.38 g/mol. Its IUPAC name is 1-[1-[2-(dimethylamino)ethyl]pyrazol-3-yl]-3-[(1R)-1-[(3R)-oxolan-3-yl]prop-2-ynyl]urea.

Molecular Properties

Compound Name1-[1-[2-(dimethylamino)ethyl]pyrazol-3-yl]-3-[(1R)-1-[(3R)-oxolan-3-yl]prop-2-ynyl]urea
PubChem CID99794112
Molecular FormulaC15H23N5O2
Molecular Weight305.38 g/mol
Exact Mass305.19
IUPAC Name1-[1-[2-(dimethylamino)ethyl]pyrazol-3-yl]-3-[(1R)-1-[(3R)-oxolan-3-yl]prop-2-ynyl]urea
SMILESC#C[C@H](NC(=O)Nc1ccn(CCN(C)C)n1)[C@H]1CCOC1
InChIInChI=1S/C15H23N5O2/c1-4-13(12-6-10-22-11-12)16-15(21)17-14-5-7-20(18-14)9-8-19(2)3/h1,5,7,12-13H,6,8-11H2,2-3H3,(H2,16,17,18,21)/t12-,13-/m0/s1
InChIKeySXNLZKHWOQOVNZ-STQMWFEESA-N
XLogP0.60
TPSA71.42 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.38
LogP ≤ 50.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[1-[2-(dimethylamino)ethyl]pyrazol-3-yl]-3-[(1R)-1-[(3R)-oxolan-3-yl]prop-2-ynyl]urea?
The IUPAC name of 1-[1-[2-(dimethylamino)ethyl]pyrazol-3-yl]-3-[(1R)-1-[(3R)-oxolan-3-yl]prop-2-ynyl]urea (CID 99794112) is 1-[1-[2-(dimethylamino)ethyl]pyrazol-3-yl]-3-[(1R)-1-[(3R)-oxolan-3-yl]prop-2-ynyl]urea.
What is the SMILES notation for 1-[1-[2-(dimethylamino)ethyl]pyrazol-3-yl]-3-[(1R)-1-[(3R)-oxolan-3-yl]prop-2-ynyl]urea?
The canonical SMILES for 1-[1-[2-(dimethylamino)ethyl]pyrazol-3-yl]-3-[(1R)-1-[(3R)-oxolan-3-yl]prop-2-ynyl]urea is C#C[C@H](NC(=O)Nc1ccn(CCN(C)C)n1)[C@H]1CCOC1.
What is the InChIKey of 1-[1-[2-(dimethylamino)ethyl]pyrazol-3-yl]-3-[(1R)-1-[(3R)-oxolan-3-yl]prop-2-ynyl]urea?
The InChIKey is SXNLZKHWOQOVNZ-STQMWFEESA-N. The full InChI is InChI=1S/C15H23N5O2/c1-4-13(12-6-10-22-11-12)16-15(21)17-14-5-7-20(18-14)9-8-19(2)3/h1,5,7,12-13H,6,8-11H2,2-3H3,(H2,16,17,18,21)/t12-,13-/m0/s1.
What are the key properties of 1-[1-[2-(dimethylamino)ethyl]pyrazol-3-yl]-3-[(1R)-1-[(3R)-oxolan-3-yl]prop-2-ynyl]urea?
1-[1-[2-(dimethylamino)ethyl]pyrazol-3-yl]-3-[(1R)-1-[(3R)-oxolan-3-yl]prop-2-ynyl]urea has a molecular weight of 305.38 g/mol, XLogP of 0.60, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[2-(dimethylamino)ethyl]pyrazol-3-yl]-3-[(1R)-1-[(3R)-oxolan-3-yl]prop-2-ynyl]urea is sourced from PubChem (CID 99794112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).