1-[2-ethyl-2-(hydroxymethyl)butyl]-3-[1-(oxolan-2-ylmethyl)pyrazol-4-yl]urea

C16H28N4O3 — CID 136517483

IUPAC1-[2-ethyl-2-(hydroxymethyl)butyl]-3-[1-(oxolan-2-ylmethyl)pyrazol-4-yl]urea
SMILESCCC(CC)(CO)CNC(=O)Nc1cnn(CC2CCCO2)c1
InChIInChI=1S/C16H28N4O3/c1-3-16(4-2,12-21)11-17-15(22)19-13-8-18-20(9-13)10-14-6-5-7-23-14/h8-9,14,21H,3-7,10-12H2,1-2H3,(H2,17,19,22)
InChIKeyFVXNZUAOUQZUAU-UHFFFAOYSA-N
MW324.43 g/mol
LogP1.98
Rot. Bonds8

About 1-[2-ethyl-2-(hydroxymethyl)butyl]-3-[1-(oxolan-2-ylmethyl)pyrazol-4-yl]urea

1-[2-ethyl-2-(hydroxymethyl)butyl]-3-[1-(oxolan-2-ylmethyl)pyrazol-4-yl]urea (PubChem CID 136517483) has the molecular formula C16H28N4O3 and a molecular weight of 324.43 g/mol. Its IUPAC name is 1-[2-ethyl-2-(hydroxymethyl)butyl]-3-[1-(oxolan-2-ylmethyl)pyrazol-4-yl]urea.

Molecular Properties

Compound Name1-[2-ethyl-2-(hydroxymethyl)butyl]-3-[1-(oxolan-2-ylmethyl)pyrazol-4-yl]urea
PubChem CID136517483
Molecular FormulaC16H28N4O3
Molecular Weight324.43 g/mol
Exact Mass324.22
IUPAC Name1-[2-ethyl-2-(hydroxymethyl)butyl]-3-[1-(oxolan-2-ylmethyl)pyrazol-4-yl]urea
SMILESCCC(CC)(CO)CNC(=O)Nc1cnn(CC2CCCO2)c1
InChIInChI=1S/C16H28N4O3/c1-3-16(4-2,12-21)11-17-15(22)19-13-8-18-20(9-13)10-14-6-5-7-23-14/h8-9,14,21H,3-7,10-12H2,1-2H3,(H2,17,19,22)
InChIKeyFVXNZUAOUQZUAU-UHFFFAOYSA-N
XLogP1.98
TPSA88.41 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.43
LogP ≤ 51.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

1-hexyl-3-[1-(oxolan-2-ylmethyl)pyrazol-4-yl]urea
CID 87037443
1-(3-butoxypropyl)-3-[1-(oxolan-2-ylmethyl)pyrazol-4-yl]urea
CID 87037539
1-[1-(oxan-2-ylmethyl)pyrazol-4-yl]-3-propan-2-ylurea
CID 121145347
1-(dicyclopropylmethyl)-3-[1-[[(2R)-oxolan-2-yl]methyl]pyrazol-4-yl]urea
CID 96561422
2-bromo-N-[1-(oxolan-2-ylmethyl)pyrazol-4-yl]propanamide
CID 107903884
1-[(2,4-dimethylphenyl)methyl]-3-[1-(oxolan-2-ylmethyl)pyrazol-4-yl]urea
CID 87038939
1-[2-(4-methylpiperidin-1-yl)ethyl]-3-[1-(oxolan-2-ylmethyl)pyrazol-4-yl]urea
CID 136578353
N-butan-2-yl-2-[[1-(oxolan-2-ylmethyl)pyrazol-4-yl]carbamoylamino]propanamide
CID 86863097
3-(ethylamino)-2-methyl-N-[1-(oxolan-2-ylmethyl)pyrazol-4-yl]propanamide
CID 62851309
2-amino-3,3-dimethyl-N-[1-(oxolan-2-ylmethyl)pyrazol-4-yl]butanamide
CID 76887991
N-[1-[[(2R)-oxolan-2-yl]methyl]pyrazol-4-yl]prop-2-enamide
CID 129365474
N-[1-(oxan-2-ylmethyl)pyrazol-4-yl]pentanamide
CID 121145145

Frequently Asked Questions

What is the IUPAC name of 1-[2-ethyl-2-(hydroxymethyl)butyl]-3-[1-(oxolan-2-ylmethyl)pyrazol-4-yl]urea?
The IUPAC name of 1-[2-ethyl-2-(hydroxymethyl)butyl]-3-[1-(oxolan-2-ylmethyl)pyrazol-4-yl]urea (CID 136517483) is 1-[2-ethyl-2-(hydroxymethyl)butyl]-3-[1-(oxolan-2-ylmethyl)pyrazol-4-yl]urea.
What is the SMILES notation for 1-[2-ethyl-2-(hydroxymethyl)butyl]-3-[1-(oxolan-2-ylmethyl)pyrazol-4-yl]urea?
The canonical SMILES for 1-[2-ethyl-2-(hydroxymethyl)butyl]-3-[1-(oxolan-2-ylmethyl)pyrazol-4-yl]urea is CCC(CC)(CO)CNC(=O)Nc1cnn(CC2CCCO2)c1.
What is the InChIKey of 1-[2-ethyl-2-(hydroxymethyl)butyl]-3-[1-(oxolan-2-ylmethyl)pyrazol-4-yl]urea?
The InChIKey is FVXNZUAOUQZUAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28N4O3/c1-3-16(4-2,12-21)11-17-15(22)19-13-8-18-20(9-13)10-14-6-5-7-23-14/h8-9,14,21H,3-7,10-12H2,1-2H3,(H2,17,19,22).
What are the key properties of 1-[2-ethyl-2-(hydroxymethyl)butyl]-3-[1-(oxolan-2-ylmethyl)pyrazol-4-yl]urea?
1-[2-ethyl-2-(hydroxymethyl)butyl]-3-[1-(oxolan-2-ylmethyl)pyrazol-4-yl]urea has a molecular weight of 324.43 g/mol, XLogP of 1.98, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-ethyl-2-(hydroxymethyl)butyl]-3-[1-(oxolan-2-ylmethyl)pyrazol-4-yl]urea is sourced from PubChem (CID 136517483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).