3-tert-butyl-4-(2-methoxyphenyl)-4,5-dihydro-2H-pyrrolo[3,4-c]pyrazol-6-one

C16H19N3O2 — CID 145485485

IUPAC3-tert-butyl-4-(2-methoxyphenyl)-4,5-dihydro-2H-pyrrolo[3,4-c]pyrazol-6-one
SMILESCOc1ccccc1C1NC(=O)c2n[nH]c(C(C)(C)C)c21
InChIInChI=1S/C16H19N3O2/c1-16(2,3)14-11-12(17-15(20)13(11)18-19-14)9-7-5-6-8-10(9)21-4/h5-8,12H,1-4H3,(H,17,20)(H,18,19)
InChIKeyMXUVYGVUMMECOT-UHFFFAOYSA-N
MW285.35 g/mol
LogP2.55
Rot. Bonds2

About 3-tert-butyl-4-(2-methoxyphenyl)-4,5-dihydro-2H-pyrrolo[3,4-c]pyrazol-6-one

3-tert-butyl-4-(2-methoxyphenyl)-4,5-dihydro-2H-pyrrolo[3,4-c]pyrazol-6-one (PubChem CID 145485485) has the molecular formula C16H19N3O2 and a molecular weight of 285.35 g/mol. Its IUPAC name is 3-tert-butyl-4-(2-methoxyphenyl)-4,5-dihydro-2H-pyrrolo[3,4-c]pyrazol-6-one.

Molecular Properties

Compound Name3-tert-butyl-4-(2-methoxyphenyl)-4,5-dihydro-2H-pyrrolo[3,4-c]pyrazol-6-one
PubChem CID145485485
Molecular FormulaC16H19N3O2
Molecular Weight285.35 g/mol
Exact Mass285.15
IUPAC Name3-tert-butyl-4-(2-methoxyphenyl)-4,5-dihydro-2H-pyrrolo[3,4-c]pyrazol-6-one
SMILESCOc1ccccc1C1NC(=O)c2n[nH]c(C(C)(C)C)c21
InChIInChI=1S/C16H19N3O2/c1-16(2,3)14-11-12(17-15(20)13(11)18-19-14)9-7-5-6-8-10(9)21-4/h5-8,12H,1-4H3,(H,17,20)(H,18,19)
InChIKeyMXUVYGVUMMECOT-UHFFFAOYSA-N
XLogP2.55
TPSA67.01 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.35
LogP ≤ 52.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-tert-butyl-4-(2-methoxyphenyl)-4,5-dihydro-2H-pyrrolo[3,4-c]pyrazol-6-one?
The IUPAC name of 3-tert-butyl-4-(2-methoxyphenyl)-4,5-dihydro-2H-pyrrolo[3,4-c]pyrazol-6-one (CID 145485485) is 3-tert-butyl-4-(2-methoxyphenyl)-4,5-dihydro-2H-pyrrolo[3,4-c]pyrazol-6-one.
What is the SMILES notation for 3-tert-butyl-4-(2-methoxyphenyl)-4,5-dihydro-2H-pyrrolo[3,4-c]pyrazol-6-one?
The canonical SMILES for 3-tert-butyl-4-(2-methoxyphenyl)-4,5-dihydro-2H-pyrrolo[3,4-c]pyrazol-6-one is COc1ccccc1C1NC(=O)c2n[nH]c(C(C)(C)C)c21.
What is the InChIKey of 3-tert-butyl-4-(2-methoxyphenyl)-4,5-dihydro-2H-pyrrolo[3,4-c]pyrazol-6-one?
The InChIKey is MXUVYGVUMMECOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N3O2/c1-16(2,3)14-11-12(17-15(20)13(11)18-19-14)9-7-5-6-8-10(9)21-4/h5-8,12H,1-4H3,(H,17,20)(H,18,19).
What are the key properties of 3-tert-butyl-4-(2-methoxyphenyl)-4,5-dihydro-2H-pyrrolo[3,4-c]pyrazol-6-one?
3-tert-butyl-4-(2-methoxyphenyl)-4,5-dihydro-2H-pyrrolo[3,4-c]pyrazol-6-one has a molecular weight of 285.35 g/mol, XLogP of 2.55, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butyl-4-(2-methoxyphenyl)-4,5-dihydro-2H-pyrrolo[3,4-c]pyrazol-6-one is sourced from PubChem (CID 145485485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).