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

C24H31N3O — CID 157042149

IUPAC5-tert-butyl-3-(2,5-dimethylpyrrol-1-yl)-1-(3-phenylmethoxycyclobutyl)pyrazole
SMILESCc1ccc(C)n1-c1cc(C(C)(C)C)n(C2CC(OCc3ccccc3)C2)n1
InChIInChI=1S/C24H31N3O/c1-17-11-12-18(2)26(17)23-15-22(24(3,4)5)27(25-23)20-13-21(14-20)28-16-19-9-7-6-8-10-19/h6-12,15,20-21H,13-14,16H2,1-5H3
InChIKeyKQBCRCZBZUHDSN-UHFFFAOYSA-N
MW377.53 g/mol
LogP5.51
Rot. Bonds5

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

5-tert-butyl-3-(2,5-dimethylpyrrol-1-yl)-1-(3-phenylmethoxycyclobutyl)pyrazole (PubChem CID 157042149) has the molecular formula C24H31N3O and a molecular weight of 377.53 g/mol. Its IUPAC name is 5-tert-butyl-3-(2,5-dimethylpyrrol-1-yl)-1-(3-phenylmethoxycyclobutyl)pyrazole.

Molecular Properties

Compound Name5-tert-butyl-3-(2,5-dimethylpyrrol-1-yl)-1-(3-phenylmethoxycyclobutyl)pyrazole
PubChem CID157042149
Molecular FormulaC24H31N3O
Molecular Weight377.53 g/mol
Exact Mass377.25
IUPAC Name5-tert-butyl-3-(2,5-dimethylpyrrol-1-yl)-1-(3-phenylmethoxycyclobutyl)pyrazole
SMILESCc1ccc(C)n1-c1cc(C(C)(C)C)n(C2CC(OCc3ccccc3)C2)n1
InChIInChI=1S/C24H31N3O/c1-17-11-12-18(2)26(17)23-15-22(24(3,4)5)27(25-23)20-13-21(14-20)28-16-19-9-7-6-8-10-19/h6-12,15,20-21H,13-14,16H2,1-5H3
InChIKeyKQBCRCZBZUHDSN-UHFFFAOYSA-N
XLogP5.51
TPSA31.98 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500377.53
LogP ≤ 55.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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CID 12882576
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5-tert-butyl-3-(2,5-dimethylpyrrol-1-yl)-1-(2-fluoroethyl)pyrazole
CID 157041712
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CID 66344030
1-[3,3-bis(phenylmethoxymethyl)cyclobutyl]-5-tert-butyl-3-nitropyrazole
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(4R,6S)-2-methyl-4-phenylmethoxy-6-(phenylmethoxymethyl)oxane
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(6R)-1-cyclohexyl-4-(5-methyl-1H-pyrazole-3-carbonyl)-6-phenylmethoxy-1,4-diazepan-2-one
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3-[5-tert-butyl-1-(3-phenylmethoxycyclobutyl)pyrazol-3-yl]-1-methyl-1-[(2R,4R)-2-methyl-1-[1-(2-trimethylsilylethoxymethyl)pyrazolo[3,4-b]pyridin-5-yl]piperidin-4-yl]urea
CID 171424201
1-(1,1-diiodoethoxy)-3-(3-phenylmethoxycyclobutyl)oxybenzene
CID 163688730
2,4-bis(phenylmethoxy)cyclopentan-1-ol
CID 57200651
1-methyl-4-(3-phenylmethoxycyclobutyl)oxysulfanylbenzene
CID 163256159
[2,3,4,5,6-pentakis(phenylmethoxy)cyclohexyl]oxymethylbenzene
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Frequently Asked Questions

What is the IUPAC name of 5-tert-butyl-3-(2,5-dimethylpyrrol-1-yl)-1-(3-phenylmethoxycyclobutyl)pyrazole?
The IUPAC name of 5-tert-butyl-3-(2,5-dimethylpyrrol-1-yl)-1-(3-phenylmethoxycyclobutyl)pyrazole (CID 157042149) is 5-tert-butyl-3-(2,5-dimethylpyrrol-1-yl)-1-(3-phenylmethoxycyclobutyl)pyrazole.
What is the SMILES notation for 5-tert-butyl-3-(2,5-dimethylpyrrol-1-yl)-1-(3-phenylmethoxycyclobutyl)pyrazole?
The canonical SMILES for 5-tert-butyl-3-(2,5-dimethylpyrrol-1-yl)-1-(3-phenylmethoxycyclobutyl)pyrazole is Cc1ccc(C)n1-c1cc(C(C)(C)C)n(C2CC(OCc3ccccc3)C2)n1.
What is the InChIKey of 5-tert-butyl-3-(2,5-dimethylpyrrol-1-yl)-1-(3-phenylmethoxycyclobutyl)pyrazole?
The InChIKey is KQBCRCZBZUHDSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31N3O/c1-17-11-12-18(2)26(17)23-15-22(24(3,4)5)27(25-23)20-13-21(14-20)28-16-19-9-7-6-8-10-19/h6-12,15,20-21H,13-14,16H2,1-5H3.
What are the key properties of 5-tert-butyl-3-(2,5-dimethylpyrrol-1-yl)-1-(3-phenylmethoxycyclobutyl)pyrazole?
5-tert-butyl-3-(2,5-dimethylpyrrol-1-yl)-1-(3-phenylmethoxycyclobutyl)pyrazole has a molecular weight of 377.53 g/mol, XLogP of 5.51, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-tert-butyl-3-(2,5-dimethylpyrrol-1-yl)-1-(3-phenylmethoxycyclobutyl)pyrazole is sourced from PubChem (CID 157042149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).