1-[3-methyl-2-(2-methylpyrazol-3-yl)butyl]-3-[2-methyl-5-(tetrazol-1-yl)phenyl]urea

C18H24N8O — CID 119045396

IUPAC1-[3-methyl-2-(2-methylpyrazol-3-yl)butyl]-3-[2-methyl-5-(tetrazol-1-yl)phenyl]urea
SMILESCc1ccc(-n2cnnn2)cc1NC(=O)NCC(c1ccnn1C)C(C)C
InChIInChI=1S/C18H24N8O/c1-12(2)15(17-7-8-21-25(17)4)10-19-18(27)22-16-9-14(6-5-13(16)3)26-11-20-23-24-26/h5-9,11-12,15H,10H2,1-4H3,(H2,19,22,27)
InChIKeyLENCGRSEXPUARK-UHFFFAOYSA-N
MW368.45 g/mol
LogP2.27
Rot. Bonds6

About 1-[3-methyl-2-(2-methylpyrazol-3-yl)butyl]-3-[2-methyl-5-(tetrazol-1-yl)phenyl]urea

1-[3-methyl-2-(2-methylpyrazol-3-yl)butyl]-3-[2-methyl-5-(tetrazol-1-yl)phenyl]urea (PubChem CID 119045396) has the molecular formula C18H24N8O and a molecular weight of 368.45 g/mol. Its IUPAC name is 1-[3-methyl-2-(2-methylpyrazol-3-yl)butyl]-3-[2-methyl-5-(tetrazol-1-yl)phenyl]urea.

Molecular Properties

Compound Name1-[3-methyl-2-(2-methylpyrazol-3-yl)butyl]-3-[2-methyl-5-(tetrazol-1-yl)phenyl]urea
PubChem CID119045396
Molecular FormulaC18H24N8O
Molecular Weight368.45 g/mol
Exact Mass368.21
IUPAC Name1-[3-methyl-2-(2-methylpyrazol-3-yl)butyl]-3-[2-methyl-5-(tetrazol-1-yl)phenyl]urea
SMILESCc1ccc(-n2cnnn2)cc1NC(=O)NCC(c1ccnn1C)C(C)C
InChIInChI=1S/C18H24N8O/c1-12(2)15(17-7-8-21-25(17)4)10-19-18(27)22-16-9-14(6-5-13(16)3)26-11-20-23-24-26/h5-9,11-12,15H,10H2,1-4H3,(H2,19,22,27)
InChIKeyLENCGRSEXPUARK-UHFFFAOYSA-N
XLogP2.27
TPSA102.55 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.45
LogP ≤ 52.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[3-methyl-2-(2-methylpyrazol-3-yl)butyl]-3-[2-methyl-5-(tetrazol-1-yl)phenyl]urea?
The IUPAC name of 1-[3-methyl-2-(2-methylpyrazol-3-yl)butyl]-3-[2-methyl-5-(tetrazol-1-yl)phenyl]urea (CID 119045396) is 1-[3-methyl-2-(2-methylpyrazol-3-yl)butyl]-3-[2-methyl-5-(tetrazol-1-yl)phenyl]urea.
What is the SMILES notation for 1-[3-methyl-2-(2-methylpyrazol-3-yl)butyl]-3-[2-methyl-5-(tetrazol-1-yl)phenyl]urea?
The canonical SMILES for 1-[3-methyl-2-(2-methylpyrazol-3-yl)butyl]-3-[2-methyl-5-(tetrazol-1-yl)phenyl]urea is Cc1ccc(-n2cnnn2)cc1NC(=O)NCC(c1ccnn1C)C(C)C.
What is the InChIKey of 1-[3-methyl-2-(2-methylpyrazol-3-yl)butyl]-3-[2-methyl-5-(tetrazol-1-yl)phenyl]urea?
The InChIKey is LENCGRSEXPUARK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N8O/c1-12(2)15(17-7-8-21-25(17)4)10-19-18(27)22-16-9-14(6-5-13(16)3)26-11-20-23-24-26/h5-9,11-12,15H,10H2,1-4H3,(H2,19,22,27).
What are the key properties of 1-[3-methyl-2-(2-methylpyrazol-3-yl)butyl]-3-[2-methyl-5-(tetrazol-1-yl)phenyl]urea?
1-[3-methyl-2-(2-methylpyrazol-3-yl)butyl]-3-[2-methyl-5-(tetrazol-1-yl)phenyl]urea has a molecular weight of 368.45 g/mol, XLogP of 2.27, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-methyl-2-(2-methylpyrazol-3-yl)butyl]-3-[2-methyl-5-(tetrazol-1-yl)phenyl]urea is sourced from PubChem (CID 119045396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).