1-tert-butyl-3-methylpyrazole;deuterium monohydride

C8H16N2 — CID 159926640

IUPAC1-tert-butyl-3-methylpyrazole;deuterium monohydride
SMILESCc1ccn(C(C)(C)C)n1.[H][2H]
InChIInChI=1S/C8H14N2.H2/c1-7-5-6-10(9-7)8(2,3)4;/h5-6H,1-4H3;1H/i;1+1
InChIKeyNZCDHKIWFHKXJH-IEOVAKBOSA-N
MW141.24 g/mol
LogP2.19
Rot. Bonds

About 1-tert-butyl-3-methylpyrazole;deuterium monohydride

1-tert-butyl-3-methylpyrazole;deuterium monohydride (PubChem CID 159926640) has the molecular formula C8H16N2 and a molecular weight of 141.24 g/mol. Its IUPAC name is 1-tert-butyl-3-methylpyrazole;deuterium monohydride.

Molecular Properties

Compound Name1-tert-butyl-3-methylpyrazole;deuterium monohydride
PubChem CID159926640
Molecular FormulaC8H16N2
Molecular Weight141.24 g/mol
Exact Mass141.14
IUPAC Name1-tert-butyl-3-methylpyrazole;deuterium monohydride
SMILESCc1ccn(C(C)(C)C)n1.[H][2H]
InChIInChI=1S/C8H14N2.H2/c1-7-5-6-10(9-7)8(2,3)4;/h5-6H,1-4H3;1H/i;1+1
InChIKeyNZCDHKIWFHKXJH-IEOVAKBOSA-N
XLogP2.19
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500141.24
LogP ≤ 52.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

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1-tert-butyl-3-methoxypyrazole
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2,6-ditert-butylcyclopenta[c]pyridazine
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chromium;1,3-dimethylpyrazole
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1-iodo-3-methylpyrazole
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1-(4-tert-butylphenyl)-3-methylpyrazole
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1-tert-butyl-3-(2-cyclopropylethyl)pyrazole
CID 176799964
1-tert-butyl-3-methyl-1,2,4-triazole
CID 59693907
1-tert-butyl-3-(6-methylcyclohexa-2,4-dien-1-yl)pyrazole
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CID 58328473

Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-3-methylpyrazole;deuterium monohydride?
The IUPAC name of 1-tert-butyl-3-methylpyrazole;deuterium monohydride (CID 159926640) is 1-tert-butyl-3-methylpyrazole;deuterium monohydride.
What is the SMILES notation for 1-tert-butyl-3-methylpyrazole;deuterium monohydride?
The canonical SMILES for 1-tert-butyl-3-methylpyrazole;deuterium monohydride is Cc1ccn(C(C)(C)C)n1.[H][2H].
What is the InChIKey of 1-tert-butyl-3-methylpyrazole;deuterium monohydride?
The InChIKey is NZCDHKIWFHKXJH-IEOVAKBOSA-N. The full InChI is InChI=1S/C8H14N2.H2/c1-7-5-6-10(9-7)8(2,3)4;/h5-6H,1-4H3;1H/i;1+1.
What are the key properties of 1-tert-butyl-3-methylpyrazole;deuterium monohydride?
1-tert-butyl-3-methylpyrazole;deuterium monohydride has a molecular weight of 141.24 g/mol, XLogP of 2.19, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-3-methylpyrazole;deuterium monohydride is sourced from PubChem (CID 159926640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).