1-[3,3-bis(phenylmethoxymethyl)cyclobutyl]-5-tert-butyl-3-nitropyrazole

C27H33N3O4 — CID 157042430

IUPAC1-[3,3-bis(phenylmethoxymethyl)cyclobutyl]-5-tert-butyl-3-nitropyrazole
SMILESCC(C)(C)c1cc([N+](=O)[O-])nn1C1CC(COCc2ccccc2)(COCc2ccccc2)C1
InChIInChI=1S/C27H33N3O4/c1-26(2,3)24-14-25(30(31)32)28-29(24)23-15-27(16-23,19-33-17-21-10-6-4-7-11-21)20-34-18-22-12-8-5-9-13-22/h4-14,23H,15-20H2,1-3H3
InChIKeyCGKQEPXPXYHJOU-UHFFFAOYSA-N
MW463.58 g/mol
LogP5.84
Rot. Bonds10

About 1-[3,3-bis(phenylmethoxymethyl)cyclobutyl]-5-tert-butyl-3-nitropyrazole

1-[3,3-bis(phenylmethoxymethyl)cyclobutyl]-5-tert-butyl-3-nitropyrazole (PubChem CID 157042430) has the molecular formula C27H33N3O4 and a molecular weight of 463.58 g/mol. Its IUPAC name is 1-[3,3-bis(phenylmethoxymethyl)cyclobutyl]-5-tert-butyl-3-nitropyrazole.

Molecular Properties

Compound Name1-[3,3-bis(phenylmethoxymethyl)cyclobutyl]-5-tert-butyl-3-nitropyrazole
PubChem CID157042430
Molecular FormulaC27H33N3O4
Molecular Weight463.58 g/mol
Exact Mass463.25
IUPAC Name1-[3,3-bis(phenylmethoxymethyl)cyclobutyl]-5-tert-butyl-3-nitropyrazole
SMILESCC(C)(C)c1cc([N+](=O)[O-])nn1C1CC(COCc2ccccc2)(COCc2ccccc2)C1
InChIInChI=1S/C27H33N3O4/c1-26(2,3)24-14-25(30(31)32)28-29(24)23-15-27(16-23,19-33-17-21-10-6-4-7-11-21)20-34-18-22-12-8-5-9-13-22/h4-14,23H,15-20H2,1-3H3
InChIKeyCGKQEPXPXYHJOU-UHFFFAOYSA-N
XLogP5.84
TPSA79.42 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.58
LogP ≤ 55.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-[4-[2-[[1-[3,3-bis(hydroxymethyl)cyclobutyl]-5-tert-butylpyrazol-3-yl]amino]-1-methylimidazo[4,5-b]pyridin-6-yl]oxy-2-pyridinyl]-1-cyclopropylethanone;2-[4-(2-bromo-1-methylimidazo[4,5-b]pyridin-6-yl)oxy-2-pyridinyl]-1-cyclopropylethanone;5-tert-butyl-1-[3-ethyl-3-(phenylmethoxymethyl)cyclobutyl]-3-nitropyrazole;5-tert-butyl-1-[3-ethyl-3-(phenylmethoxymethyl)cyclobutyl]pyrazol-3-amine;2-[4-[2-[[5-tert-butyl-1-[3-ethyl-3-(phenylmethoxymethyl)cyclobutyl]pyrazol-3-yl]amino]-1-methylimidazo[4,5-b]pyridin-6-yl]oxy-2-pyridinyl]-1-cyclopropylethanone;5-tert-butyl-3-nitro-1-(2-oxaspiro[3.3]heptan-6-yl)pyrazole;[3-(5-tert-butyl-3-nitropyrazol-1-yl)-1-(hydroxymethyl)cyclobutyl]methanol
CID 167673194
2-[1-(phenylmethoxymethyl)cyclopropyl]acetic acid
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5-tert-butyl-3-(2,5-dimethylpyrrol-1-yl)-1-(3-phenylmethoxycyclobutyl)pyrazole
CID 157042149
[(1S,2S)-2-methyl-4,4-bis(phenylmethoxymethyl)cyclopentyl]methanol
CID 15473516
2-methyl-6-nitro-2-[(4-phenylmethoxyphenyl)methoxymethyl]-3H-imidazo[2,1-b][1,3]oxazole
CID 50913633
trans-(1S,2S)-N,2-dimethyl-4,4-bis(phenylmethoxymethyl)cyclopentan-1-amine
CID 102374726
4-(2,5-dimethylpyrrol-1-yl)-1-(phenylmethoxymethyl)cyclopent-2-ene-1-carboxylic acid
CID 170140068
3,3-bis(phenylmethoxymethyl)azetidine
CID 139666551
phenylmethoxymethyl nitrate
CID 152715822
tert-butyl 3-(aminomethyl)-3-(phenylmethoxymethyl)azetidine-1-carboxylate
CID 178200596
2-methyl-N-[[1-(phenylmethoxymethyl)cyclopentyl]methyl]propan-2-amine
CID 102940491
tert-butyl-dimethyl-[[1-(phenylmethoxymethyl)-7-oxabicyclo[2.2.1]hept-5-en-2-yl]oxy]silane
CID 117070284

Frequently Asked Questions

What is the IUPAC name of 1-[3,3-bis(phenylmethoxymethyl)cyclobutyl]-5-tert-butyl-3-nitropyrazole?
The IUPAC name of 1-[3,3-bis(phenylmethoxymethyl)cyclobutyl]-5-tert-butyl-3-nitropyrazole (CID 157042430) is 1-[3,3-bis(phenylmethoxymethyl)cyclobutyl]-5-tert-butyl-3-nitropyrazole.
What is the SMILES notation for 1-[3,3-bis(phenylmethoxymethyl)cyclobutyl]-5-tert-butyl-3-nitropyrazole?
The canonical SMILES for 1-[3,3-bis(phenylmethoxymethyl)cyclobutyl]-5-tert-butyl-3-nitropyrazole is CC(C)(C)c1cc([N+](=O)[O-])nn1C1CC(COCc2ccccc2)(COCc2ccccc2)C1.
What is the InChIKey of 1-[3,3-bis(phenylmethoxymethyl)cyclobutyl]-5-tert-butyl-3-nitropyrazole?
The InChIKey is CGKQEPXPXYHJOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33N3O4/c1-26(2,3)24-14-25(30(31)32)28-29(24)23-15-27(16-23,19-33-17-21-10-6-4-7-11-21)20-34-18-22-12-8-5-9-13-22/h4-14,23H,15-20H2,1-3H3.
What are the key properties of 1-[3,3-bis(phenylmethoxymethyl)cyclobutyl]-5-tert-butyl-3-nitropyrazole?
1-[3,3-bis(phenylmethoxymethyl)cyclobutyl]-5-tert-butyl-3-nitropyrazole has a molecular weight of 463.58 g/mol, XLogP of 5.84, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3,3-bis(phenylmethoxymethyl)cyclobutyl]-5-tert-butyl-3-nitropyrazole is sourced from PubChem (CID 157042430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).