3-hexyl-1-methyl-1-[(1-phenylpyrazol-4-yl)methyl]urea

C18H26N4O — CID 30694058

IUPAC3-hexyl-1-methyl-1-[(1-phenylpyrazol-4-yl)methyl]urea
SMILESCCCCCCNC(=O)N(C)Cc1cnn(-c2ccccc2)c1
InChIInChI=1S/C18H26N4O/c1-3-4-5-9-12-19-18(23)21(2)14-16-13-20-22(15-16)17-10-7-6-8-11-17/h6-8,10-11,13,15H,3-5,9,12,14H2,1-2H3,(H,19,23)
InChIKeyUJODGWWWTZDMEJ-UHFFFAOYSA-N
MW314.43 g/mol
LogP3.59
Rot. Bonds8

About 3-hexyl-1-methyl-1-[(1-phenylpyrazol-4-yl)methyl]urea

3-hexyl-1-methyl-1-[(1-phenylpyrazol-4-yl)methyl]urea (PubChem CID 30694058) has the molecular formula C18H26N4O and a molecular weight of 314.43 g/mol. Its IUPAC name is 3-hexyl-1-methyl-1-[(1-phenylpyrazol-4-yl)methyl]urea.

Molecular Properties

Compound Name3-hexyl-1-methyl-1-[(1-phenylpyrazol-4-yl)methyl]urea
PubChem CID30694058
Molecular FormulaC18H26N4O
Molecular Weight314.43 g/mol
Exact Mass314.21
IUPAC Name3-hexyl-1-methyl-1-[(1-phenylpyrazol-4-yl)methyl]urea
SMILESCCCCCCNC(=O)N(C)Cc1cnn(-c2ccccc2)c1
InChIInChI=1S/C18H26N4O/c1-3-4-5-9-12-19-18(23)21(2)14-16-13-20-22(15-16)17-10-7-6-8-11-17/h6-8,10-11,13,15H,3-5,9,12,14H2,1-2H3,(H,19,23)
InChIKeyUJODGWWWTZDMEJ-UHFFFAOYSA-N
XLogP3.59
TPSA50.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.43
LogP ≤ 53.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-methyl-1-[(1-phenylpyrazol-4-yl)methyl]-3-[2-(pyrimidin-2-ylamino)ethyl]urea
CID 55809589
1-methyl-1-[(1-phenylpyrazol-4-yl)methyl]-3-[(4-pyrazol-1-ylphenyl)methyl]urea
CID 55809055
2-butylsulfanyl-N-methyl-N-[(1-phenylpyrazol-4-yl)methyl]propanamide
CID 134037922
2-hydroxy-N-methyl-N-[(1-phenylpyrazol-4-yl)methyl]benzamide
CID 24551539
N-methyl-N-[(1-phenylpyrazol-4-yl)methyl]-2-sulfanylacetamide
CID 122174227
1-hexyl-2-methyl-3-[(1-phenylpyrazol-4-yl)methyl]guanidine;hydroiodide
CID 111161492
N,4-dimethyl-N-[(1-phenylpyrazol-4-yl)methyl]benzamide
CID 8810657
1-butyl-N-methyl-6-oxo-N-[(1-phenylpyrazol-4-yl)methyl]pyridazine-3-carboxamide
CID 31645263
2-methyl-1-pentyl-3-[(1-phenylpyrazol-4-yl)methyl]guanidine
CID 111129535
2-(1-phenylpyrazol-4-yl)-N-propylacetamide
CID 18146665
3-(2,3-dihydro-1-benzofuran-3-yl)-1-methyl-1-[(1-phenylpyrazol-4-yl)methyl]urea
CID 71935397
1-methyl-1-[(1-phenylpyrazol-4-yl)methyl]-3-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]urea
CID 55590547

Frequently Asked Questions

What is the IUPAC name of 3-hexyl-1-methyl-1-[(1-phenylpyrazol-4-yl)methyl]urea?
The IUPAC name of 3-hexyl-1-methyl-1-[(1-phenylpyrazol-4-yl)methyl]urea (CID 30694058) is 3-hexyl-1-methyl-1-[(1-phenylpyrazol-4-yl)methyl]urea.
What is the SMILES notation for 3-hexyl-1-methyl-1-[(1-phenylpyrazol-4-yl)methyl]urea?
The canonical SMILES for 3-hexyl-1-methyl-1-[(1-phenylpyrazol-4-yl)methyl]urea is CCCCCCNC(=O)N(C)Cc1cnn(-c2ccccc2)c1.
What is the InChIKey of 3-hexyl-1-methyl-1-[(1-phenylpyrazol-4-yl)methyl]urea?
The InChIKey is UJODGWWWTZDMEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N4O/c1-3-4-5-9-12-19-18(23)21(2)14-16-13-20-22(15-16)17-10-7-6-8-11-17/h6-8,10-11,13,15H,3-5,9,12,14H2,1-2H3,(H,19,23).
What are the key properties of 3-hexyl-1-methyl-1-[(1-phenylpyrazol-4-yl)methyl]urea?
3-hexyl-1-methyl-1-[(1-phenylpyrazol-4-yl)methyl]urea has a molecular weight of 314.43 g/mol, XLogP of 3.59, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hexyl-1-methyl-1-[(1-phenylpyrazol-4-yl)methyl]urea is sourced from PubChem (CID 30694058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).