1-tert-butyl-3-(6-methylcyclohexa-2,4-dien-1-yl)pyrazole

C14H20N2 — CID 139458971

IUPAC1-tert-butyl-3-(6-methylcyclohexa-2,4-dien-1-yl)pyrazole
SMILESCC1C=CC=CC1c1ccn(C(C)(C)C)n1
InChIInChI=1S/C14H20N2/c1-11-7-5-6-8-12(11)13-9-10-16(15-13)14(2,3)4/h5-12H,1-4H3
InChIKeyJVMZVICGTNHFHP-UHFFFAOYSA-N
MW216.33 g/mol
LogP3.48
Rot. Bonds1

About 1-tert-butyl-3-(6-methylcyclohexa-2,4-dien-1-yl)pyrazole

1-tert-butyl-3-(6-methylcyclohexa-2,4-dien-1-yl)pyrazole (PubChem CID 139458971) has the molecular formula C14H20N2 and a molecular weight of 216.33 g/mol. Its IUPAC name is 1-tert-butyl-3-(6-methylcyclohexa-2,4-dien-1-yl)pyrazole.

Molecular Properties

Compound Name1-tert-butyl-3-(6-methylcyclohexa-2,4-dien-1-yl)pyrazole
PubChem CID139458971
Molecular FormulaC14H20N2
Molecular Weight216.33 g/mol
Exact Mass216.16
IUPAC Name1-tert-butyl-3-(6-methylcyclohexa-2,4-dien-1-yl)pyrazole
SMILESCC1C=CC=CC1c1ccn(C(C)(C)C)n1
InChIInChI=1S/C14H20N2/c1-11-7-5-6-8-12(11)13-9-10-16(15-13)14(2,3)4/h5-12H,1-4H3
InChIKeyJVMZVICGTNHFHP-UHFFFAOYSA-N
XLogP3.48
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.33
LogP ≤ 53.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

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CID 146228482
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CID 176799964
3-(6-methylcyclohexa-2,4-dien-1-yl)pyridine
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2-(1-tert-butylpyrazol-3-yl)quinoline
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N-[(1-tert-butylpyrazol-3-yl)methyl]-1-cyclopropyl-N-(cyclopropylmethyl)methanamine
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CID 59693907

Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-3-(6-methylcyclohexa-2,4-dien-1-yl)pyrazole?
The IUPAC name of 1-tert-butyl-3-(6-methylcyclohexa-2,4-dien-1-yl)pyrazole (CID 139458971) is 1-tert-butyl-3-(6-methylcyclohexa-2,4-dien-1-yl)pyrazole.
What is the SMILES notation for 1-tert-butyl-3-(6-methylcyclohexa-2,4-dien-1-yl)pyrazole?
The canonical SMILES for 1-tert-butyl-3-(6-methylcyclohexa-2,4-dien-1-yl)pyrazole is CC1C=CC=CC1c1ccn(C(C)(C)C)n1.
What is the InChIKey of 1-tert-butyl-3-(6-methylcyclohexa-2,4-dien-1-yl)pyrazole?
The InChIKey is JVMZVICGTNHFHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2/c1-11-7-5-6-8-12(11)13-9-10-16(15-13)14(2,3)4/h5-12H,1-4H3.
What are the key properties of 1-tert-butyl-3-(6-methylcyclohexa-2,4-dien-1-yl)pyrazole?
1-tert-butyl-3-(6-methylcyclohexa-2,4-dien-1-yl)pyrazole has a molecular weight of 216.33 g/mol, XLogP of 3.48, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-3-(6-methylcyclohexa-2,4-dien-1-yl)pyrazole is sourced from PubChem (CID 139458971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).