1-[2-(cyclopenten-1-yl)ethyl]-3-[(2R,3S)-2-(1-ethylpyrazol-4-yl)oxolan-3-yl]urea

C17H26N4O2 — CID 129003225

IUPAC1-[2-(cyclopenten-1-yl)ethyl]-3-[(2R,3S)-2-(1-ethylpyrazol-4-yl)oxolan-3-yl]urea
SMILESCCn1cc([C@H]2OCC[C@@H]2NC(=O)NCCC2=CCCC2)cn1
InChIInChI=1S/C17H26N4O2/c1-2-21-12-14(11-19-21)16-15(8-10-23-16)20-17(22)18-9-7-13-5-3-4-6-13/h5,11-12,15-16H,2-4,6-10H2,1H3,(H2,18,20,22)/t15-,16+/m0/s1
InChIKeyVJKDQSOEBCQCFQ-JKSUJKDBSA-N
MW318.42 g/mol
LogP2.53
Rot. Bonds6

About 1-[2-(cyclopenten-1-yl)ethyl]-3-[(2R,3S)-2-(1-ethylpyrazol-4-yl)oxolan-3-yl]urea

1-[2-(cyclopenten-1-yl)ethyl]-3-[(2R,3S)-2-(1-ethylpyrazol-4-yl)oxolan-3-yl]urea (PubChem CID 129003225) has the molecular formula C17H26N4O2 and a molecular weight of 318.42 g/mol. Its IUPAC name is 1-[2-(cyclopenten-1-yl)ethyl]-3-[(2R,3S)-2-(1-ethylpyrazol-4-yl)oxolan-3-yl]urea.

Molecular Properties

Compound Name1-[2-(cyclopenten-1-yl)ethyl]-3-[(2R,3S)-2-(1-ethylpyrazol-4-yl)oxolan-3-yl]urea
PubChem CID129003225
Molecular FormulaC17H26N4O2
Molecular Weight318.42 g/mol
Exact Mass318.21
IUPAC Name1-[2-(cyclopenten-1-yl)ethyl]-3-[(2R,3S)-2-(1-ethylpyrazol-4-yl)oxolan-3-yl]urea
SMILESCCn1cc([C@H]2OCC[C@@H]2NC(=O)NCCC2=CCCC2)cn1
InChIInChI=1S/C17H26N4O2/c1-2-21-12-14(11-19-21)16-15(8-10-23-16)20-17(22)18-9-7-13-5-3-4-6-13/h5,11-12,15-16H,2-4,6-10H2,1H3,(H2,18,20,22)/t15-,16+/m0/s1
InChIKeyVJKDQSOEBCQCFQ-JKSUJKDBSA-N
XLogP2.53
TPSA68.18 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.42
LogP ≤ 52.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(cyclopenten-1-yl)ethyl]-3-[(2R,3S)-2-(1-ethylpyrazol-4-yl)oxolan-3-yl]urea?
The IUPAC name of 1-[2-(cyclopenten-1-yl)ethyl]-3-[(2R,3S)-2-(1-ethylpyrazol-4-yl)oxolan-3-yl]urea (CID 129003225) is 1-[2-(cyclopenten-1-yl)ethyl]-3-[(2R,3S)-2-(1-ethylpyrazol-4-yl)oxolan-3-yl]urea.
What is the SMILES notation for 1-[2-(cyclopenten-1-yl)ethyl]-3-[(2R,3S)-2-(1-ethylpyrazol-4-yl)oxolan-3-yl]urea?
The canonical SMILES for 1-[2-(cyclopenten-1-yl)ethyl]-3-[(2R,3S)-2-(1-ethylpyrazol-4-yl)oxolan-3-yl]urea is CCn1cc([C@H]2OCC[C@@H]2NC(=O)NCCC2=CCCC2)cn1.
What is the InChIKey of 1-[2-(cyclopenten-1-yl)ethyl]-3-[(2R,3S)-2-(1-ethylpyrazol-4-yl)oxolan-3-yl]urea?
The InChIKey is VJKDQSOEBCQCFQ-JKSUJKDBSA-N. The full InChI is InChI=1S/C17H26N4O2/c1-2-21-12-14(11-19-21)16-15(8-10-23-16)20-17(22)18-9-7-13-5-3-4-6-13/h5,11-12,15-16H,2-4,6-10H2,1H3,(H2,18,20,22)/t15-,16+/m0/s1.
What are the key properties of 1-[2-(cyclopenten-1-yl)ethyl]-3-[(2R,3S)-2-(1-ethylpyrazol-4-yl)oxolan-3-yl]urea?
1-[2-(cyclopenten-1-yl)ethyl]-3-[(2R,3S)-2-(1-ethylpyrazol-4-yl)oxolan-3-yl]urea has a molecular weight of 318.42 g/mol, XLogP of 2.53, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(cyclopenten-1-yl)ethyl]-3-[(2R,3S)-2-(1-ethylpyrazol-4-yl)oxolan-3-yl]urea is sourced from PubChem (CID 129003225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).