1-[1-(oxan-4-ylmethyl)pyrazol-4-yl]-3-prop-2-enylurea

C13H20N4O2 — CID 90622375

IUPAC1-[1-(oxan-4-ylmethyl)pyrazol-4-yl]-3-prop-2-enylurea
SMILESC=CCNC(=O)Nc1cnn(CC2CCOCC2)c1
InChIInChI=1S/C13H20N4O2/c1-2-5-14-13(18)16-12-8-15-17(10-12)9-11-3-6-19-7-4-11/h2,8,10-11H,1,3-7,9H2,(H2,14,16,18)
InChIKeyIKVKZQMDYUNTHH-UHFFFAOYSA-N
MW264.33 g/mol
LogP1.62
Rot. Bonds5

About 1-[1-(oxan-4-ylmethyl)pyrazol-4-yl]-3-prop-2-enylurea

1-[1-(oxan-4-ylmethyl)pyrazol-4-yl]-3-prop-2-enylurea (PubChem CID 90622375) has the molecular formula C13H20N4O2 and a molecular weight of 264.33 g/mol. Its IUPAC name is 1-[1-(oxan-4-ylmethyl)pyrazol-4-yl]-3-prop-2-enylurea.

Molecular Properties

Compound Name1-[1-(oxan-4-ylmethyl)pyrazol-4-yl]-3-prop-2-enylurea
PubChem CID90622375
Molecular FormulaC13H20N4O2
Molecular Weight264.33 g/mol
Exact Mass264.16
IUPAC Name1-[1-(oxan-4-ylmethyl)pyrazol-4-yl]-3-prop-2-enylurea
SMILESC=CCNC(=O)Nc1cnn(CC2CCOCC2)c1
InChIInChI=1S/C13H20N4O2/c1-2-5-14-13(18)16-12-8-15-17(10-12)9-11-3-6-19-7-4-11/h2,8,10-11H,1,3-7,9H2,(H2,14,16,18)
InChIKeyIKVKZQMDYUNTHH-UHFFFAOYSA-N
XLogP1.62
TPSA68.18 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.33
LogP ≤ 51.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-[1-(oxan-4-ylmethyl)pyrazol-4-yl]-3-pentan-3-ylurea
CID 90622354
1-(3,5-dimethoxyphenyl)-3-[1-(oxan-4-ylmethyl)pyrazol-4-yl]urea
CID 90622367
2-ethyl-N-[1-(oxan-4-ylmethyl)pyrazol-4-yl]butanamide
CID 90622077
4-acetamido-N-[1-(oxan-4-ylmethyl)pyrazol-4-yl]benzamide
CID 90622047
N-[1-(oxan-4-ylmethyl)pyrazol-4-yl]-4-phenylbenzamide
CID 90622137
2-(2,5-dioxopyrrolidin-1-yl)-N-[1-(oxan-4-ylmethyl)pyrazol-4-yl]acetamide
CID 90622210
3-cyclohexyl-N-[1-(oxan-4-ylmethyl)pyrazol-4-yl]propanamide
CID 90622084
4-bromo-N-[1-(oxan-4-ylmethyl)pyrazol-4-yl]benzamide
CID 90622120
(2R)-N-[1-(oxan-4-ylmethyl)pyrazol-4-yl]-5-oxopyrrolidine-2-carboxamide
CID 124670470
1-(2-ethoxyphenyl)-3-[1-(oxan-4-ylmethyl)pyrazol-4-yl]urea
CID 90622357
4-(1,3-dioxoisoindol-2-yl)-N-[1-(oxan-4-ylmethyl)pyrazol-4-yl]butanamide
CID 90622248
5-(dithiolan-3-yl)-N-[1-(oxan-4-ylmethyl)pyrazol-4-yl]pentanamide
CID 90622301

Frequently Asked Questions

What is the IUPAC name of 1-[1-(oxan-4-ylmethyl)pyrazol-4-yl]-3-prop-2-enylurea?
The IUPAC name of 1-[1-(oxan-4-ylmethyl)pyrazol-4-yl]-3-prop-2-enylurea (CID 90622375) is 1-[1-(oxan-4-ylmethyl)pyrazol-4-yl]-3-prop-2-enylurea.
What is the SMILES notation for 1-[1-(oxan-4-ylmethyl)pyrazol-4-yl]-3-prop-2-enylurea?
The canonical SMILES for 1-[1-(oxan-4-ylmethyl)pyrazol-4-yl]-3-prop-2-enylurea is C=CCNC(=O)Nc1cnn(CC2CCOCC2)c1.
What is the InChIKey of 1-[1-(oxan-4-ylmethyl)pyrazol-4-yl]-3-prop-2-enylurea?
The InChIKey is IKVKZQMDYUNTHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N4O2/c1-2-5-14-13(18)16-12-8-15-17(10-12)9-11-3-6-19-7-4-11/h2,8,10-11H,1,3-7,9H2,(H2,14,16,18).
What are the key properties of 1-[1-(oxan-4-ylmethyl)pyrazol-4-yl]-3-prop-2-enylurea?
1-[1-(oxan-4-ylmethyl)pyrazol-4-yl]-3-prop-2-enylurea has a molecular weight of 264.33 g/mol, XLogP of 1.62, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(oxan-4-ylmethyl)pyrazol-4-yl]-3-prop-2-enylurea is sourced from PubChem (CID 90622375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).