4-tert-butyl-1H-pyrazole;5-tert-butyl-1H-pyrazole;methane;5-propan-2-yl-1H-pyrazole

C22H42N6 — CID 161348685

IUPAC4-tert-butyl-1H-pyrazole;5-tert-butyl-1H-pyrazole;methane;5-propan-2-yl-1H-pyrazole
SMILESC.C.CC(C)(C)c1ccn[nH]1.CC(C)(C)c1cn[nH]c1.CC(C)c1ccn[nH]1
InChIInChI=1S/2C7H12N2.C6H10N2.2CH4/c1-7(2,3)6-4-8-9-5-6;1-7(2,3)6-4-5-8-9-6;1-5(2)6-3-4-7-8-6;;/h2*4-5H,1-3H3,(H,8,9);3-5H,1-2H3,(H,7,8);2*1H4
InChIKeyVNQMAOQURMYBMF-UHFFFAOYSA-N
MW390.62 g/mol
LogP6.22
Rot. Bonds1

About 4-tert-butyl-1H-pyrazole;5-tert-butyl-1H-pyrazole;methane;5-propan-2-yl-1H-pyrazole

4-tert-butyl-1H-pyrazole;5-tert-butyl-1H-pyrazole;methane;5-propan-2-yl-1H-pyrazole (PubChem CID 161348685) has the molecular formula C22H42N6 and a molecular weight of 390.62 g/mol. Its IUPAC name is 4-tert-butyl-1H-pyrazole;5-tert-butyl-1H-pyrazole;methane;5-propan-2-yl-1H-pyrazole.

Molecular Properties

Compound Name4-tert-butyl-1H-pyrazole;5-tert-butyl-1H-pyrazole;methane;5-propan-2-yl-1H-pyrazole
PubChem CID161348685
Molecular FormulaC22H42N6
Molecular Weight390.62 g/mol
Exact Mass390.35
IUPAC Name4-tert-butyl-1H-pyrazole;5-tert-butyl-1H-pyrazole;methane;5-propan-2-yl-1H-pyrazole
SMILESC.C.CC(C)(C)c1ccn[nH]1.CC(C)(C)c1cn[nH]c1.CC(C)c1ccn[nH]1
InChIInChI=1S/2C7H12N2.C6H10N2.2CH4/c1-7(2,3)6-4-8-9-5-6;1-7(2,3)6-4-5-8-9-6;1-5(2)6-3-4-7-8-6;;/h2*4-5H,1-3H3,(H,8,9);3-5H,1-2H3,(H,7,8);2*1H4
InChIKeyVNQMAOQURMYBMF-UHFFFAOYSA-N
XLogP6.22
TPSA86.04 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500390.62
LogP ≤ 56.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Analyze 4-tert-butyl-1H-pyrazole;5-tert-butyl-1H-pyrazole;methane;5-propan-2-yl-1H-pyrazole with MolForge

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Related Compounds

copper;tetrakis(5-tert-butyl-1H-pyrazole);dibromide
CID 139058362
4-tert-butyl-1H-pyrazole;ethane
CID 142062876
5-[(4-tert-butylphenyl)-chloromethyl]-1H-pyrazole
CID 114992463
5-(1-fluoroethyl)-1H-pyrazole
CID 147386322
1-(4-tert-butylphenyl)-N-methyl-1-(1H-pyrazol-5-yl)methanamine
CID 114994095
5-(1-methylsulfanylethyl)-1H-pyrazole
CID 123304463
1-(1H-pyrazol-5-yl)ethanamine;dihydrochloride
CID 21114808
2-propan-2-ylpyrazine;5-propan-2-yl-1H-pyrazole;2-propan-2-ylpyridine
CID 158329742
N-[1-(1H-pyrazol-5-yl)ethyl]pyrimidin-5-amine
CID 107587588
3,3-dimethyl-2-(1H-pyrazol-5-yl)butanoic acid
CID 155943302
5-(trifluoromethyl)-1H-pyrazole;hydrochloride
CID 142631997
6-tert-butyl-1H-indene;1-tert-butylindole;5-tert-butyl-1H-indole;7-tert-butyl-1H-indole;4-tert-butyl-1H-pyrazole;bis(5-tert-butyl-1H-pyrazole);ethane
CID 167669523

Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-1H-pyrazole;5-tert-butyl-1H-pyrazole;methane;5-propan-2-yl-1H-pyrazole?
The IUPAC name of 4-tert-butyl-1H-pyrazole;5-tert-butyl-1H-pyrazole;methane;5-propan-2-yl-1H-pyrazole (CID 161348685) is 4-tert-butyl-1H-pyrazole;5-tert-butyl-1H-pyrazole;methane;5-propan-2-yl-1H-pyrazole.
What is the SMILES notation for 4-tert-butyl-1H-pyrazole;5-tert-butyl-1H-pyrazole;methane;5-propan-2-yl-1H-pyrazole?
The canonical SMILES for 4-tert-butyl-1H-pyrazole;5-tert-butyl-1H-pyrazole;methane;5-propan-2-yl-1H-pyrazole is C.C.CC(C)(C)c1ccn[nH]1.CC(C)(C)c1cn[nH]c1.CC(C)c1ccn[nH]1.
What is the InChIKey of 4-tert-butyl-1H-pyrazole;5-tert-butyl-1H-pyrazole;methane;5-propan-2-yl-1H-pyrazole?
The InChIKey is VNQMAOQURMYBMF-UHFFFAOYSA-N. The full InChI is InChI=1S/2C7H12N2.C6H10N2.2CH4/c1-7(2,3)6-4-8-9-5-6;1-7(2,3)6-4-5-8-9-6;1-5(2)6-3-4-7-8-6;;/h2*4-5H,1-3H3,(H,8,9);3-5H,1-2H3,(H,7,8);2*1H4.
What are the key properties of 4-tert-butyl-1H-pyrazole;5-tert-butyl-1H-pyrazole;methane;5-propan-2-yl-1H-pyrazole?
4-tert-butyl-1H-pyrazole;5-tert-butyl-1H-pyrazole;methane;5-propan-2-yl-1H-pyrazole has a molecular weight of 390.62 g/mol, XLogP of 6.22, 1 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-1H-pyrazole;5-tert-butyl-1H-pyrazole;methane;5-propan-2-yl-1H-pyrazole is sourced from PubChem (CID 161348685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).