1-[(1-benzylpyrazol-4-yl)methyl]-3-[3-(oxolan-2-ylmethoxy)propyl]urea

C20H28N4O3 — CID 87002771

IUPAC1-[(1-benzylpyrazol-4-yl)methyl]-3-[3-(oxolan-2-ylmethoxy)propyl]urea
SMILESO=C(NCCCOCC1CCCO1)NCc1cnn(Cc2ccccc2)c1
InChIInChI=1S/C20H28N4O3/c25-20(21-9-5-10-26-16-19-8-4-11-27-19)22-12-18-13-23-24(15-18)14-17-6-2-1-3-7-17/h1-3,6-7,13,15,19H,4-5,8-12,14,16H2,(H2,21,22,25)
InChIKeyBVALTTXZBBTFRE-UHFFFAOYSA-N
MW372.47 g/mol
LogP2.32
Rot. Bonds10

About 1-[(1-benzylpyrazol-4-yl)methyl]-3-[3-(oxolan-2-ylmethoxy)propyl]urea

1-[(1-benzylpyrazol-4-yl)methyl]-3-[3-(oxolan-2-ylmethoxy)propyl]urea (PubChem CID 87002771) has the molecular formula C20H28N4O3 and a molecular weight of 372.47 g/mol. Its IUPAC name is 1-[(1-benzylpyrazol-4-yl)methyl]-3-[3-(oxolan-2-ylmethoxy)propyl]urea.

Molecular Properties

Compound Name1-[(1-benzylpyrazol-4-yl)methyl]-3-[3-(oxolan-2-ylmethoxy)propyl]urea
PubChem CID87002771
Molecular FormulaC20H28N4O3
Molecular Weight372.47 g/mol
Exact Mass372.22
IUPAC Name1-[(1-benzylpyrazol-4-yl)methyl]-3-[3-(oxolan-2-ylmethoxy)propyl]urea
SMILESO=C(NCCCOCC1CCCO1)NCc1cnn(Cc2ccccc2)c1
InChIInChI=1S/C20H28N4O3/c25-20(21-9-5-10-26-16-19-8-4-11-27-19)22-12-18-13-23-24(15-18)14-17-6-2-1-3-7-17/h1-3,6-7,13,15,19H,4-5,8-12,14,16H2,(H2,21,22,25)
InChIKeyBVALTTXZBBTFRE-UHFFFAOYSA-N
XLogP2.32
TPSA77.41 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.47
LogP ≤ 52.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-benzyl-N-[3-(oxolan-2-ylmethoxy)propyl]pyrazole-4-carboxamide
CID 86909424
1-benzyl-5-ethyl-N-[3-(oxolan-2-ylmethoxy)propyl]pyrazole-4-carboxamide
CID 78872899
2-methyl-1-[3-(oxolan-2-ylmethoxy)propyl]-3-[(1-phenylpyrazol-4-yl)methyl]guanidine;hydroiodide
CID 111407622
N-[3-[[(2S)-oxolan-2-yl]methoxy]propyl]benzamide
CID 94598600
1-[(1-benzylpyrazol-4-yl)methyl]-2-methyl-3-[3-(oxan-4-ylmethoxy)propyl]guanidine
CID 111643252
1-(1,3-benzodioxol-5-ylmethyl)-3-[3-[[(2R)-oxolan-2-yl]methoxy]propyl]urea
CID 38164885
N-[(1-benzylpyrazol-4-yl)methyl]-N'-methyl-4-(oxan-2-ylmethoxy)piperidine-1-carboximidamide;hydroiodide
CID 109447368
2-chloro-N-[3-(oxolan-2-ylmethoxy)propyl]-2-phenylacetamide
CID 61251530
1-(2-fluorophenyl)-3-[3-[[(2S)-oxolan-2-yl]methoxy]propyl]urea
CID 40881806
1-[2-[[(2S)-oxolan-2-yl]methoxy]ethyl]-3-(thiophen-2-ylmethyl)urea
CID 95770393
2-(2-methylphenyl)-N-[3-[[(2R)-oxolan-2-yl]methoxy]propyl]acetamide
CID 94421971
1-(4-chlorophenyl)-3-[3-[[(2R)-oxolan-2-yl]methoxy]propyl]urea
CID 40798942

Frequently Asked Questions

What is the IUPAC name of 1-[(1-benzylpyrazol-4-yl)methyl]-3-[3-(oxolan-2-ylmethoxy)propyl]urea?
The IUPAC name of 1-[(1-benzylpyrazol-4-yl)methyl]-3-[3-(oxolan-2-ylmethoxy)propyl]urea (CID 87002771) is 1-[(1-benzylpyrazol-4-yl)methyl]-3-[3-(oxolan-2-ylmethoxy)propyl]urea.
What is the SMILES notation for 1-[(1-benzylpyrazol-4-yl)methyl]-3-[3-(oxolan-2-ylmethoxy)propyl]urea?
The canonical SMILES for 1-[(1-benzylpyrazol-4-yl)methyl]-3-[3-(oxolan-2-ylmethoxy)propyl]urea is O=C(NCCCOCC1CCCO1)NCc1cnn(Cc2ccccc2)c1.
What is the InChIKey of 1-[(1-benzylpyrazol-4-yl)methyl]-3-[3-(oxolan-2-ylmethoxy)propyl]urea?
The InChIKey is BVALTTXZBBTFRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N4O3/c25-20(21-9-5-10-26-16-19-8-4-11-27-19)22-12-18-13-23-24(15-18)14-17-6-2-1-3-7-17/h1-3,6-7,13,15,19H,4-5,8-12,14,16H2,(H2,21,22,25).
What are the key properties of 1-[(1-benzylpyrazol-4-yl)methyl]-3-[3-(oxolan-2-ylmethoxy)propyl]urea?
1-[(1-benzylpyrazol-4-yl)methyl]-3-[3-(oxolan-2-ylmethoxy)propyl]urea has a molecular weight of 372.47 g/mol, XLogP of 2.32, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1-benzylpyrazol-4-yl)methyl]-3-[3-(oxolan-2-ylmethoxy)propyl]urea is sourced from PubChem (CID 87002771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).