3-[2-(2-methylpropyl)pyrazol-3-yl]-1-(oxolan-2-ylmethyl)-1-(3-phenylprop-2-enyl)urea

C22H30N4O2 — CID 91939927

IUPAC3-[2-(2-methylpropyl)pyrazol-3-yl]-1-(oxolan-2-ylmethyl)-1-(3-phenylprop-2-enyl)urea
SMILESCC(C)Cn1nccc1NC(=O)N(CC=Cc1ccccc1)CC1CCCO1
InChIInChI=1S/C22H30N4O2/c1-18(2)16-26-21(12-13-23-26)24-22(27)25(17-20-11-7-15-28-20)14-6-10-19-8-4-3-5-9-19/h3-6,8-10,12-13,18,20H,7,11,14-17H2,1-2H3,(H,24,27)
InChIKeyOSCAHGPFJLMKRZ-UHFFFAOYSA-N
MW382.51 g/mol
LogP4.27
Rot. Bonds8

About 3-[2-(2-methylpropyl)pyrazol-3-yl]-1-(oxolan-2-ylmethyl)-1-(3-phenylprop-2-enyl)urea

3-[2-(2-methylpropyl)pyrazol-3-yl]-1-(oxolan-2-ylmethyl)-1-(3-phenylprop-2-enyl)urea (PubChem CID 91939927) has the molecular formula C22H30N4O2 and a molecular weight of 382.51 g/mol. Its IUPAC name is 3-[2-(2-methylpropyl)pyrazol-3-yl]-1-(oxolan-2-ylmethyl)-1-(3-phenylprop-2-enyl)urea.

Molecular Properties

Compound Name3-[2-(2-methylpropyl)pyrazol-3-yl]-1-(oxolan-2-ylmethyl)-1-(3-phenylprop-2-enyl)urea
PubChem CID91939927
Molecular FormulaC22H30N4O2
Molecular Weight382.51 g/mol
Exact Mass382.24
IUPAC Name3-[2-(2-methylpropyl)pyrazol-3-yl]-1-(oxolan-2-ylmethyl)-1-(3-phenylprop-2-enyl)urea
SMILESCC(C)Cn1nccc1NC(=O)N(CC=Cc1ccccc1)CC1CCCO1
InChIInChI=1S/C22H30N4O2/c1-18(2)16-26-21(12-13-23-26)24-22(27)25(17-20-11-7-15-28-20)14-6-10-19-8-4-3-5-9-19/h3-6,8-10,12-13,18,20H,7,11,14-17H2,1-2H3,(H,24,27)
InChIKeyOSCAHGPFJLMKRZ-UHFFFAOYSA-N
XLogP4.27
TPSA59.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.51
LogP ≤ 54.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-[2-(2-methyl-1,2,4-triazol-3-yl)ethyl]-1-[[(2R)-oxolan-2-yl]methyl]-1-[(E)-3-phenylprop-2-enyl]urea
CID 125439910
3-(1,2-oxazol-3-ylmethyl)-1-[[(2R)-oxolan-2-yl]methyl]-1-[(E)-3-phenylprop-2-enyl]urea
CID 126432973
2-(2,6-dioxo-1,3-diazinan-1-yl)-N-(oxolan-2-ylmethyl)-N-(3-phenylprop-2-enyl)acetamide
CID 91940757
2-(2-methyl-1,3-thiazol-4-yl)-N-(oxolan-2-ylmethyl)-N-(3-phenylprop-2-enyl)acetamide
CID 91940786
2-(2-methyl-1,3-thiazol-4-yl)-N-(oxolan-2-ylmethyl)-N-[(E)-3-phenylprop-2-enyl]acetamide
CID 72931700
1-methyl-N-(oxolan-2-ylmethyl)-N-[(E)-3-phenylprop-2-enyl]benzimidazole-5-carboxamide
CID 74230801
(E)-N-[[(2R)-oxolan-2-yl]methyl]-3-phenyl-N-[(E)-3-phenylprop-2-enyl]prop-2-en-1-amine
CID 7323694
2-ethyl-4-methyl-N-(oxolan-2-ylmethyl)-N-[(E)-3-phenylprop-2-enyl]-1,3-thiazole-5-carboxamide
CID 74231482
N-(oxolan-2-ylmethyl)-N-[(E)-3-phenylprop-2-enyl]-5-propyl-1H-pyrazole-3-carboxamide
CID 131949751
1-ethyl-3-[2-[(3-fluorophenyl)methyl]pyrazol-3-yl]-1-[[(2R)-oxan-2-yl]methyl]urea
CID 97435948
2-cyclopropyl-6-oxo-N-[[(2R)-oxolan-2-yl]methyl]-N-[(E)-3-phenylprop-2-enyl]-1H-pyrimidine-5-carboxamide
CID 97143830
2-cyclopropyl-6-oxo-N-(oxolan-2-ylmethyl)-N-[(E)-3-phenylprop-2-enyl]-1H-pyrimidine-5-carboxamide
CID 70708734

Frequently Asked Questions

What is the IUPAC name of 3-[2-(2-methylpropyl)pyrazol-3-yl]-1-(oxolan-2-ylmethyl)-1-(3-phenylprop-2-enyl)urea?
The IUPAC name of 3-[2-(2-methylpropyl)pyrazol-3-yl]-1-(oxolan-2-ylmethyl)-1-(3-phenylprop-2-enyl)urea (CID 91939927) is 3-[2-(2-methylpropyl)pyrazol-3-yl]-1-(oxolan-2-ylmethyl)-1-(3-phenylprop-2-enyl)urea.
What is the SMILES notation for 3-[2-(2-methylpropyl)pyrazol-3-yl]-1-(oxolan-2-ylmethyl)-1-(3-phenylprop-2-enyl)urea?
The canonical SMILES for 3-[2-(2-methylpropyl)pyrazol-3-yl]-1-(oxolan-2-ylmethyl)-1-(3-phenylprop-2-enyl)urea is CC(C)Cn1nccc1NC(=O)N(CC=Cc1ccccc1)CC1CCCO1.
What is the InChIKey of 3-[2-(2-methylpropyl)pyrazol-3-yl]-1-(oxolan-2-ylmethyl)-1-(3-phenylprop-2-enyl)urea?
The InChIKey is OSCAHGPFJLMKRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30N4O2/c1-18(2)16-26-21(12-13-23-26)24-22(27)25(17-20-11-7-15-28-20)14-6-10-19-8-4-3-5-9-19/h3-6,8-10,12-13,18,20H,7,11,14-17H2,1-2H3,(H,24,27).
What are the key properties of 3-[2-(2-methylpropyl)pyrazol-3-yl]-1-(oxolan-2-ylmethyl)-1-(3-phenylprop-2-enyl)urea?
3-[2-(2-methylpropyl)pyrazol-3-yl]-1-(oxolan-2-ylmethyl)-1-(3-phenylprop-2-enyl)urea has a molecular weight of 382.51 g/mol, XLogP of 4.27, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(2-methylpropyl)pyrazol-3-yl]-1-(oxolan-2-ylmethyl)-1-(3-phenylprop-2-enyl)urea is sourced from PubChem (CID 91939927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).