1-[3-(N-methylanilino)propyl]-3-[(4-pyrazol-1-ylphenyl)methyl]urea

C21H25N5O — CID 55769843

IUPAC1-[3-(N-methylanilino)propyl]-3-[(4-pyrazol-1-ylphenyl)methyl]urea
SMILESCN(CCCNC(=O)NCc1ccc(-n2cccn2)cc1)c1ccccc1
InChIInChI=1S/C21H25N5O/c1-25(19-7-3-2-4-8-19)15-5-13-22-21(27)23-17-18-9-11-20(12-10-18)26-16-6-14-24-26/h2-4,6-12,14,16H,5,13,15,17H2,1H3,(H2,22,23,27)
InChIKeySGKYQOBQYJGJSS-UHFFFAOYSA-N
MW363.47 g/mol
LogP3.20
Rot. Bonds8

About 1-[3-(N-methylanilino)propyl]-3-[(4-pyrazol-1-ylphenyl)methyl]urea

1-[3-(N-methylanilino)propyl]-3-[(4-pyrazol-1-ylphenyl)methyl]urea (PubChem CID 55769843) has the molecular formula C21H25N5O and a molecular weight of 363.47 g/mol. Its IUPAC name is 1-[3-(N-methylanilino)propyl]-3-[(4-pyrazol-1-ylphenyl)methyl]urea.

Molecular Properties

Compound Name1-[3-(N-methylanilino)propyl]-3-[(4-pyrazol-1-ylphenyl)methyl]urea
PubChem CID55769843
Molecular FormulaC21H25N5O
Molecular Weight363.47 g/mol
Exact Mass363.21
IUPAC Name1-[3-(N-methylanilino)propyl]-3-[(4-pyrazol-1-ylphenyl)methyl]urea
SMILESCN(CCCNC(=O)NCc1ccc(-n2cccn2)cc1)c1ccccc1
InChIInChI=1S/C21H25N5O/c1-25(19-7-3-2-4-8-19)15-5-13-22-21(27)23-17-18-9-11-20(12-10-18)26-16-6-14-24-26/h2-4,6-12,14,16H,5,13,15,17H2,1H3,(H2,22,23,27)
InChIKeySGKYQOBQYJGJSS-UHFFFAOYSA-N
XLogP3.20
TPSA62.19 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.47
LogP ≤ 53.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-benzyl-3-[3-(N-methylanilino)propyl]urea
CID 3497237
1-[3-(N-methylanilino)propyl]-3-(2-pyrazol-1-ylphenyl)urea
CID 52626682
1-[(4-methylphenyl)methyl]-3-[2-(4-pyrazol-1-ylphenyl)ethyl]urea
CID 16608929
1-methyl-1-propyl-3-[(4-pyrazol-1-ylphenyl)methyl]urea
CID 51100264
1-[[2-(dimethylsulfamoyl)phenyl]methyl]-3-[(4-pyrazol-1-ylphenyl)methyl]urea
CID 55793643
1-methyl-1-[(1-phenylpyrazol-4-yl)methyl]-3-[(4-pyrazol-1-ylphenyl)methyl]urea
CID 55809055
1-[2-(1-benzothiophen-3-yl)ethyl]-3-[(4-pyrazol-1-ylphenyl)methyl]urea
CID 87007320
1-[(2,5-dimethylfuran-3-yl)methyl]-3-[3-(N-methylanilino)propyl]urea
CID 86952276
2-[benzenesulfonyl(methyl)amino]-N-[(4-pyrazol-1-ylphenyl)methyl]acetamide
CID 55711130
1-[3-(N-methylanilino)propyl]-3-(1-methylpyrazol-3-yl)urea
CID 60616962
1-(1,3-benzothiazol-2-ylmethyl)-3-[3-(N-methylanilino)propyl]urea
CID 55575061
2-ethyl-N-[3-(N-methylanilino)propyl]pyrazole-3-carboxamide
CID 77084137

Frequently Asked Questions

What is the IUPAC name of 1-[3-(N-methylanilino)propyl]-3-[(4-pyrazol-1-ylphenyl)methyl]urea?
The IUPAC name of 1-[3-(N-methylanilino)propyl]-3-[(4-pyrazol-1-ylphenyl)methyl]urea (CID 55769843) is 1-[3-(N-methylanilino)propyl]-3-[(4-pyrazol-1-ylphenyl)methyl]urea.
What is the SMILES notation for 1-[3-(N-methylanilino)propyl]-3-[(4-pyrazol-1-ylphenyl)methyl]urea?
The canonical SMILES for 1-[3-(N-methylanilino)propyl]-3-[(4-pyrazol-1-ylphenyl)methyl]urea is CN(CCCNC(=O)NCc1ccc(-n2cccn2)cc1)c1ccccc1.
What is the InChIKey of 1-[3-(N-methylanilino)propyl]-3-[(4-pyrazol-1-ylphenyl)methyl]urea?
The InChIKey is SGKYQOBQYJGJSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N5O/c1-25(19-7-3-2-4-8-19)15-5-13-22-21(27)23-17-18-9-11-20(12-10-18)26-16-6-14-24-26/h2-4,6-12,14,16H,5,13,15,17H2,1H3,(H2,22,23,27).
What are the key properties of 1-[3-(N-methylanilino)propyl]-3-[(4-pyrazol-1-ylphenyl)methyl]urea?
1-[3-(N-methylanilino)propyl]-3-[(4-pyrazol-1-ylphenyl)methyl]urea has a molecular weight of 363.47 g/mol, XLogP of 3.20, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(N-methylanilino)propyl]-3-[(4-pyrazol-1-ylphenyl)methyl]urea is sourced from PubChem (CID 55769843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).