1-[(3-tert-butyl-1H-pyrazol-5-yl)methyl]-1-methyl-3-[4-(5-methyltetrazol-1-yl)phenyl]urea

C18H24N8O — CID 118772140

IUPAC1-[(3-tert-butyl-1H-pyrazol-5-yl)methyl]-1-methyl-3-[4-(5-methyltetrazol-1-yl)phenyl]urea
SMILESCc1nnnn1-c1ccc(NC(=O)N(C)Cc2cc(C(C)(C)C)n[nH]2)cc1
InChIInChI=1S/C18H24N8O/c1-12-20-23-24-26(12)15-8-6-13(7-9-15)19-17(27)25(5)11-14-10-16(22-21-14)18(2,3)4/h6-10H,11H2,1-5H3,(H,19,27)(H,21,22)
InChIKeyZSNPIUTWILHXSK-UHFFFAOYSA-N
MW368.45 g/mol
LogP2.66
Rot. Bonds4

About 1-[(3-tert-butyl-1H-pyrazol-5-yl)methyl]-1-methyl-3-[4-(5-methyltetrazol-1-yl)phenyl]urea

1-[(3-tert-butyl-1H-pyrazol-5-yl)methyl]-1-methyl-3-[4-(5-methyltetrazol-1-yl)phenyl]urea (PubChem CID 118772140) has the molecular formula C18H24N8O and a molecular weight of 368.45 g/mol. Its IUPAC name is 1-[(3-tert-butyl-1H-pyrazol-5-yl)methyl]-1-methyl-3-[4-(5-methyltetrazol-1-yl)phenyl]urea.

Molecular Properties

Compound Name1-[(3-tert-butyl-1H-pyrazol-5-yl)methyl]-1-methyl-3-[4-(5-methyltetrazol-1-yl)phenyl]urea
PubChem CID118772140
Molecular FormulaC18H24N8O
Molecular Weight368.45 g/mol
Exact Mass368.21
IUPAC Name1-[(3-tert-butyl-1H-pyrazol-5-yl)methyl]-1-methyl-3-[4-(5-methyltetrazol-1-yl)phenyl]urea
SMILESCc1nnnn1-c1ccc(NC(=O)N(C)Cc2cc(C(C)(C)C)n[nH]2)cc1
InChIInChI=1S/C18H24N8O/c1-12-20-23-24-26(12)15-8-6-13(7-9-15)19-17(27)25(5)11-14-10-16(22-21-14)18(2,3)4/h6-10H,11H2,1-5H3,(H,19,27)(H,21,22)
InChIKeyZSNPIUTWILHXSK-UHFFFAOYSA-N
XLogP2.66
TPSA104.62 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.45
LogP ≤ 52.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

1-[(3-tert-butyl-1H-pyrazol-5-yl)methyl]-1-methyl-3-(3-pyrazol-1-ylphenyl)urea
CID 74233918
1-[(3-tert-butyl-1H-pyrazol-5-yl)methyl]-1-methyl-3-(3-methylsulfanylphenyl)urea
CID 72919468
1-[(3-tert-butyl-1H-pyrazol-5-yl)methyl]-3-[(2R)-2,4-dimethyl-3-oxo-1,4-benzoxazin-7-yl]-1-methylurea
CID 97273570
1-[(3-fluorophenyl)methyl]-1-methyl-3-[3-(5-methyltetrazol-1-yl)phenyl]urea
CID 86988801
1-[(3-tert-butyl-1H-pyrazol-5-yl)methyl]-1-methyl-3-(3-pyrrol-1-ylpropyl)urea
CID 122563299
N-[(3-tert-butyl-1H-pyrazol-5-yl)methyl]-N-methyl-4-(1,2,4-triazol-4-yl)benzamide
CID 50982286
1-(2-methylpropyl)-3-[4-(5-methyltetrazol-1-yl)phenyl]-1-(pyridin-2-ylmethyl)urea
CID 72868920
3-[(3-tert-butyl-1H-pyrazol-5-yl)methyl-methylamino]propanoic acid
CID 120586281
1-[2-(4-fluorophenoxy)ethyl]-1-methyl-3-[3-(5-methyltetrazol-1-yl)phenyl]urea
CID 55698026
N-[(3-tert-butyl-1H-pyrazol-5-yl)methyl]-N-methyl-3-(1,2,4-triazol-4-yl)benzamide
CID 56745611
1-[2-(dimethylamino)ethyl]-3-[4-(5-methyltetrazol-1-yl)phenyl]-1-[[(2R)-oxolan-2-yl]methyl]urea
CID 97445258
3-(4-cyanophenyl)-1-methyl-1-[(3-propyl-1H-pyrazol-5-yl)methyl]urea
CID 72934701

Frequently Asked Questions

What is the IUPAC name of 1-[(3-tert-butyl-1H-pyrazol-5-yl)methyl]-1-methyl-3-[4-(5-methyltetrazol-1-yl)phenyl]urea?
The IUPAC name of 1-[(3-tert-butyl-1H-pyrazol-5-yl)methyl]-1-methyl-3-[4-(5-methyltetrazol-1-yl)phenyl]urea (CID 118772140) is 1-[(3-tert-butyl-1H-pyrazol-5-yl)methyl]-1-methyl-3-[4-(5-methyltetrazol-1-yl)phenyl]urea.
What is the SMILES notation for 1-[(3-tert-butyl-1H-pyrazol-5-yl)methyl]-1-methyl-3-[4-(5-methyltetrazol-1-yl)phenyl]urea?
The canonical SMILES for 1-[(3-tert-butyl-1H-pyrazol-5-yl)methyl]-1-methyl-3-[4-(5-methyltetrazol-1-yl)phenyl]urea is Cc1nnnn1-c1ccc(NC(=O)N(C)Cc2cc(C(C)(C)C)n[nH]2)cc1.
What is the InChIKey of 1-[(3-tert-butyl-1H-pyrazol-5-yl)methyl]-1-methyl-3-[4-(5-methyltetrazol-1-yl)phenyl]urea?
The InChIKey is ZSNPIUTWILHXSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N8O/c1-12-20-23-24-26(12)15-8-6-13(7-9-15)19-17(27)25(5)11-14-10-16(22-21-14)18(2,3)4/h6-10H,11H2,1-5H3,(H,19,27)(H,21,22).
What are the key properties of 1-[(3-tert-butyl-1H-pyrazol-5-yl)methyl]-1-methyl-3-[4-(5-methyltetrazol-1-yl)phenyl]urea?
1-[(3-tert-butyl-1H-pyrazol-5-yl)methyl]-1-methyl-3-[4-(5-methyltetrazol-1-yl)phenyl]urea has a molecular weight of 368.45 g/mol, XLogP of 2.66, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-tert-butyl-1H-pyrazol-5-yl)methyl]-1-methyl-3-[4-(5-methyltetrazol-1-yl)phenyl]urea is sourced from PubChem (CID 118772140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).