3-tert-butyl-5-(2,5-dimethylpyrrol-1-yl)-1-methylpyrazole

C14H21N3 — CID 170116945

IUPAC3-tert-butyl-5-(2,5-dimethylpyrrol-1-yl)-1-methylpyrazole
SMILESCc1ccc(C)n1-c1cc(C(C)(C)C)nn1C
InChIInChI=1S/C14H21N3/c1-10-7-8-11(2)17(10)13-9-12(14(3,4)5)15-16(13)6/h7-9H,1-6H3
InChIKeyGJEZAWGSKCLSGW-UHFFFAOYSA-N
MW231.34 g/mol
LogP3.13
Rot. Bonds1

About 3-tert-butyl-5-(2,5-dimethylpyrrol-1-yl)-1-methylpyrazole

3-tert-butyl-5-(2,5-dimethylpyrrol-1-yl)-1-methylpyrazole (PubChem CID 170116945) has the molecular formula C14H21N3 and a molecular weight of 231.34 g/mol. Its IUPAC name is 3-tert-butyl-5-(2,5-dimethylpyrrol-1-yl)-1-methylpyrazole.

Molecular Properties

Compound Name3-tert-butyl-5-(2,5-dimethylpyrrol-1-yl)-1-methylpyrazole
PubChem CID170116945
Molecular FormulaC14H21N3
Molecular Weight231.34 g/mol
Exact Mass231.17
IUPAC Name3-tert-butyl-5-(2,5-dimethylpyrrol-1-yl)-1-methylpyrazole
SMILESCc1ccc(C)n1-c1cc(C(C)(C)C)nn1C
InChIInChI=1S/C14H21N3/c1-10-7-8-11(2)17(10)13-9-12(14(3,4)5)15-16(13)6/h7-9H,1-6H3
InChIKeyGJEZAWGSKCLSGW-UHFFFAOYSA-N
XLogP3.13
TPSA22.75 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.34
LogP ≤ 53.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_E(5)', 'substructure': 'N/A'}

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Related Compounds

5-bromo-3-tert-butyl-1-methylpyrazole
CID 77231419
6-tert-butyl-2,4-dimethylpyridazin-3-one
CID 58499036
3-tert-butyl-N,1-dimethylpyrazole-5-carboxamide
CID 70247409
(3-tert-butyl-1-methylpyrazol-5-yl)methanamine
CID 66644048
N-(3-tert-butyl-1-methylpyrazol-5-yl)acetamide
CID 6489269
4-[(3-tert-butyl-1-methylpyrazol-5-yl)amino]benzonitrile
CID 135009692
2-[(3-tert-butyl-1-methylpyrazol-5-yl)amino]-5-methylbenzoic acid
CID 69276840
2-(3-tert-butyl-1-methylpyrazol-5-yl)acetaldehyde
CID 83828239
5-chloro-3-(2,5-dimethylpyrrol-1-yl)-1-methylpyrazole
CID 13248996
4-acetyl-6-tert-butyl-2-methylpyridazin-3-one
CID 82443546
5-tert-butyl-3-(2,5-dimethylpyrrol-1-yl)-1-(2-fluoroethyl)pyrazole
CID 157041712
2-(3-tert-butyl-1-methylpyrazol-5-yl)-N-(4-methylphenyl)-2-oxoacetamide
CID 174498929

Frequently Asked Questions

What is the IUPAC name of 3-tert-butyl-5-(2,5-dimethylpyrrol-1-yl)-1-methylpyrazole?
The IUPAC name of 3-tert-butyl-5-(2,5-dimethylpyrrol-1-yl)-1-methylpyrazole (CID 170116945) is 3-tert-butyl-5-(2,5-dimethylpyrrol-1-yl)-1-methylpyrazole.
What is the SMILES notation for 3-tert-butyl-5-(2,5-dimethylpyrrol-1-yl)-1-methylpyrazole?
The canonical SMILES for 3-tert-butyl-5-(2,5-dimethylpyrrol-1-yl)-1-methylpyrazole is Cc1ccc(C)n1-c1cc(C(C)(C)C)nn1C.
What is the InChIKey of 3-tert-butyl-5-(2,5-dimethylpyrrol-1-yl)-1-methylpyrazole?
The InChIKey is GJEZAWGSKCLSGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N3/c1-10-7-8-11(2)17(10)13-9-12(14(3,4)5)15-16(13)6/h7-9H,1-6H3.
What are the key properties of 3-tert-butyl-5-(2,5-dimethylpyrrol-1-yl)-1-methylpyrazole?
3-tert-butyl-5-(2,5-dimethylpyrrol-1-yl)-1-methylpyrazole has a molecular weight of 231.34 g/mol, XLogP of 3.13, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butyl-5-(2,5-dimethylpyrrol-1-yl)-1-methylpyrazole is sourced from PubChem (CID 170116945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).