1-[1-(oxan-4-ylmethyl)pyrazol-4-yl]-3-pentan-3-ylurea

C15H26N4O2 — CID 90622354

IUPAC1-[1-(oxan-4-ylmethyl)pyrazol-4-yl]-3-pentan-3-ylurea
SMILESCCC(CC)NC(=O)Nc1cnn(CC2CCOCC2)c1
InChIInChI=1S/C15H26N4O2/c1-3-13(4-2)17-15(20)18-14-9-16-19(11-14)10-12-5-7-21-8-6-12/h9,11-13H,3-8,10H2,1-2H3,(H2,17,18,20)
InChIKeyYHTAVAXVXLIFQN-UHFFFAOYSA-N
MW294.40 g/mol
LogP2.62
Rot. Bonds6

About 1-[1-(oxan-4-ylmethyl)pyrazol-4-yl]-3-pentan-3-ylurea

1-[1-(oxan-4-ylmethyl)pyrazol-4-yl]-3-pentan-3-ylurea (PubChem CID 90622354) has the molecular formula C15H26N4O2 and a molecular weight of 294.40 g/mol. Its IUPAC name is 1-[1-(oxan-4-ylmethyl)pyrazol-4-yl]-3-pentan-3-ylurea.

Molecular Properties

Compound Name1-[1-(oxan-4-ylmethyl)pyrazol-4-yl]-3-pentan-3-ylurea
PubChem CID90622354
Molecular FormulaC15H26N4O2
Molecular Weight294.40 g/mol
Exact Mass294.21
IUPAC Name1-[1-(oxan-4-ylmethyl)pyrazol-4-yl]-3-pentan-3-ylurea
SMILESCCC(CC)NC(=O)Nc1cnn(CC2CCOCC2)c1
InChIInChI=1S/C15H26N4O2/c1-3-13(4-2)17-15(20)18-14-9-16-19(11-14)10-12-5-7-21-8-6-12/h9,11-13H,3-8,10H2,1-2H3,(H2,17,18,20)
InChIKeyYHTAVAXVXLIFQN-UHFFFAOYSA-N
XLogP2.62
TPSA68.18 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.40
LogP ≤ 52.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-ethyl-N-[1-(oxan-4-ylmethyl)pyrazol-4-yl]butanamide
CID 90622077
1-[1-(oxan-4-ylmethyl)pyrazol-4-yl]-3-prop-2-enylurea
CID 90622375
1-(3,5-dimethoxyphenyl)-3-[1-(oxan-4-ylmethyl)pyrazol-4-yl]urea
CID 90622367
1-(2-ethoxyphenyl)-3-[1-(oxan-4-ylmethyl)pyrazol-4-yl]urea
CID 90622357
4-acetamido-N-[1-(oxan-4-ylmethyl)pyrazol-4-yl]benzamide
CID 90622047
(2R)-2-acetamido-4-methylsulfanyl-N-[1-(oxan-4-ylmethyl)pyrazol-4-yl]butanamide
CID 124670488
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
N-[1-(oxan-4-ylmethyl)pyrazol-4-yl]-4-phenylbenzamide
CID 90622137
1-[1-(oxan-2-ylmethyl)pyrazol-4-yl]-3-propan-2-ylurea
CID 121145347

Frequently Asked Questions

What is the IUPAC name of 1-[1-(oxan-4-ylmethyl)pyrazol-4-yl]-3-pentan-3-ylurea?
The IUPAC name of 1-[1-(oxan-4-ylmethyl)pyrazol-4-yl]-3-pentan-3-ylurea (CID 90622354) is 1-[1-(oxan-4-ylmethyl)pyrazol-4-yl]-3-pentan-3-ylurea.
What is the SMILES notation for 1-[1-(oxan-4-ylmethyl)pyrazol-4-yl]-3-pentan-3-ylurea?
The canonical SMILES for 1-[1-(oxan-4-ylmethyl)pyrazol-4-yl]-3-pentan-3-ylurea is CCC(CC)NC(=O)Nc1cnn(CC2CCOCC2)c1.
What is the InChIKey of 1-[1-(oxan-4-ylmethyl)pyrazol-4-yl]-3-pentan-3-ylurea?
The InChIKey is YHTAVAXVXLIFQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H26N4O2/c1-3-13(4-2)17-15(20)18-14-9-16-19(11-14)10-12-5-7-21-8-6-12/h9,11-13H,3-8,10H2,1-2H3,(H2,17,18,20).
What are the key properties of 1-[1-(oxan-4-ylmethyl)pyrazol-4-yl]-3-pentan-3-ylurea?
1-[1-(oxan-4-ylmethyl)pyrazol-4-yl]-3-pentan-3-ylurea has a molecular weight of 294.40 g/mol, XLogP of 2.62, 6 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-pentan-3-ylurea is sourced from PubChem (CID 90622354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).