3-(5-ethyl-1-methyl-1,2,4-triazol-3-yl)-1-methyl-1-[[1-(3-methylphenyl)pyrazol-4-yl]methyl]urea

C18H23N7O — CID 46998800

IUPAC3-(5-ethyl-1-methyl-1,2,4-triazol-3-yl)-1-methyl-1-[[1-(3-methylphenyl)pyrazol-4-yl]methyl]urea
SMILESCCc1nc(NC(=O)N(C)Cc2cnn(-c3cccc(C)c3)c2)nn1C
InChIInChI=1S/C18H23N7O/c1-5-16-20-17(22-24(16)4)21-18(26)23(3)11-14-10-19-25(12-14)15-8-6-7-13(2)9-15/h6-10,12H,5,11H2,1-4H3,(H,21,22,26)
InChIKeyORZSQXVXABSQHB-UHFFFAOYSA-N
MW353.43 g/mol
LogP2.54
Rot. Bonds5

About 3-(5-ethyl-1-methyl-1,2,4-triazol-3-yl)-1-methyl-1-[[1-(3-methylphenyl)pyrazol-4-yl]methyl]urea

3-(5-ethyl-1-methyl-1,2,4-triazol-3-yl)-1-methyl-1-[[1-(3-methylphenyl)pyrazol-4-yl]methyl]urea (PubChem CID 46998800) has the molecular formula C18H23N7O and a molecular weight of 353.43 g/mol. Its IUPAC name is 3-(5-ethyl-1-methyl-1,2,4-triazol-3-yl)-1-methyl-1-[[1-(3-methylphenyl)pyrazol-4-yl]methyl]urea.

Molecular Properties

Compound Name3-(5-ethyl-1-methyl-1,2,4-triazol-3-yl)-1-methyl-1-[[1-(3-methylphenyl)pyrazol-4-yl]methyl]urea
PubChem CID46998800
Molecular FormulaC18H23N7O
Molecular Weight353.43 g/mol
Exact Mass353.20
IUPAC Name3-(5-ethyl-1-methyl-1,2,4-triazol-3-yl)-1-methyl-1-[[1-(3-methylphenyl)pyrazol-4-yl]methyl]urea
SMILESCCc1nc(NC(=O)N(C)Cc2cnn(-c3cccc(C)c3)c2)nn1C
InChIInChI=1S/C18H23N7O/c1-5-16-20-17(22-24(16)4)21-18(26)23(3)11-14-10-19-25(12-14)15-8-6-7-13(2)9-15/h6-10,12H,5,11H2,1-4H3,(H,21,22,26)
InChIKeyORZSQXVXABSQHB-UHFFFAOYSA-N
XLogP2.54
TPSA80.87 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.43
LogP ≤ 52.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 3-(5-ethyl-1-methyl-1,2,4-triazol-3-yl)-1-methyl-1-[[1-(3-methylphenyl)pyrazol-4-yl]methyl]urea with MolForge

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Related Compounds

1-methyl-3-(5-methyl-1-propan-2-yl-1,2,4-triazol-3-yl)-1-[(1-phenylpyrazol-4-yl)methyl]urea
CID 46994368
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CID 91835564
(2S)-2-[[methyl-[[1-(3-methylphenyl)pyrazol-4-yl]methyl]carbamoyl]amino]-4-methylsulfanylbutanoic acid
CID 126434923
N-methyl-N-[[1-(3-methylphenyl)pyrazol-4-yl]methyl]-3-(2-oxoazepan-1-yl)propanamide
CID 91778052
2-[1-(3-methylphenyl)pyrazol-4-yl]acetic acid
CID 83887006
N-methyl-N-[(1-phenylpyrazol-4-yl)methyl]-2-sulfanylacetamide
CID 122174227
1-[(4-ethylphenyl)methyl]-1-methyl-3-(3-methylphenyl)urea
CID 27868172
2-hydroxy-N,5-dimethyl-N-[(1-phenylpyrazol-4-yl)methyl]benzamide
CID 51237804
3-hexyl-1-methyl-1-[(1-phenylpyrazol-4-yl)methyl]urea
CID 30694058
N,4-dimethyl-N-[(1-phenylpyrazol-4-yl)methyl]benzamide
CID 8810657
N-[[1-(3-methoxyphenyl)pyrazol-4-yl]methyl]-N-methyl-4-(tetrazol-1-yl)butanamide
CID 70731822
N-methyl-2-[methyl-[(4-methylphenyl)methyl]amino]-N-[(1-phenylpyrazol-4-yl)methyl]acetamide
CID 18166240

Frequently Asked Questions

What is the IUPAC name of 3-(5-ethyl-1-methyl-1,2,4-triazol-3-yl)-1-methyl-1-[[1-(3-methylphenyl)pyrazol-4-yl]methyl]urea?
The IUPAC name of 3-(5-ethyl-1-methyl-1,2,4-triazol-3-yl)-1-methyl-1-[[1-(3-methylphenyl)pyrazol-4-yl]methyl]urea (CID 46998800) is 3-(5-ethyl-1-methyl-1,2,4-triazol-3-yl)-1-methyl-1-[[1-(3-methylphenyl)pyrazol-4-yl]methyl]urea.
What is the SMILES notation for 3-(5-ethyl-1-methyl-1,2,4-triazol-3-yl)-1-methyl-1-[[1-(3-methylphenyl)pyrazol-4-yl]methyl]urea?
The canonical SMILES for 3-(5-ethyl-1-methyl-1,2,4-triazol-3-yl)-1-methyl-1-[[1-(3-methylphenyl)pyrazol-4-yl]methyl]urea is CCc1nc(NC(=O)N(C)Cc2cnn(-c3cccc(C)c3)c2)nn1C.
What is the InChIKey of 3-(5-ethyl-1-methyl-1,2,4-triazol-3-yl)-1-methyl-1-[[1-(3-methylphenyl)pyrazol-4-yl]methyl]urea?
The InChIKey is ORZSQXVXABSQHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N7O/c1-5-16-20-17(22-24(16)4)21-18(26)23(3)11-14-10-19-25(12-14)15-8-6-7-13(2)9-15/h6-10,12H,5,11H2,1-4H3,(H,21,22,26).
What are the key properties of 3-(5-ethyl-1-methyl-1,2,4-triazol-3-yl)-1-methyl-1-[[1-(3-methylphenyl)pyrazol-4-yl]methyl]urea?
3-(5-ethyl-1-methyl-1,2,4-triazol-3-yl)-1-methyl-1-[[1-(3-methylphenyl)pyrazol-4-yl]methyl]urea has a molecular weight of 353.43 g/mol, XLogP of 2.54, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-ethyl-1-methyl-1,2,4-triazol-3-yl)-1-methyl-1-[[1-(3-methylphenyl)pyrazol-4-yl]methyl]urea is sourced from PubChem (CID 46998800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).