2,5-dimethyl-4-[2-methyl-3-(3-methylbut-2-en-2-yl)-4-nitrobenzoyl]-1H-pyrazol-3-one

C18H21N3O4 — CID 54505111

IUPAC2,5-dimethyl-4-[2-methyl-3-(3-methylbut-2-en-2-yl)-4-nitrobenzoyl]-1H-pyrazol-3-one
SMILESCC(C)=C(C)c1c([N+](=O)[O-])ccc(C(=O)c2c(C)[nH]n(C)c2=O)c1C
InChIInChI=1S/C18H21N3O4/c1-9(2)10(3)15-11(4)13(7-8-14(15)21(24)25)17(22)16-12(5)19-20(6)18(16)23/h7-8,19H,1-6H3
InChIKeyUGLZMERVHGMRSM-UHFFFAOYSA-N
MW343.38 g/mol
LogP3.28
Rot. Bonds4

About 2,5-dimethyl-4-[2-methyl-3-(3-methylbut-2-en-2-yl)-4-nitrobenzoyl]-1H-pyrazol-3-one

2,5-dimethyl-4-[2-methyl-3-(3-methylbut-2-en-2-yl)-4-nitrobenzoyl]-1H-pyrazol-3-one (PubChem CID 54505111) has the molecular formula C18H21N3O4 and a molecular weight of 343.38 g/mol. Its IUPAC name is 2,5-dimethyl-4-[2-methyl-3-(3-methylbut-2-en-2-yl)-4-nitrobenzoyl]-1H-pyrazol-3-one.

Molecular Properties

Compound Name2,5-dimethyl-4-[2-methyl-3-(3-methylbut-2-en-2-yl)-4-nitrobenzoyl]-1H-pyrazol-3-one
PubChem CID54505111
Molecular FormulaC18H21N3O4
Molecular Weight343.38 g/mol
Exact Mass343.15
IUPAC Name2,5-dimethyl-4-[2-methyl-3-(3-methylbut-2-en-2-yl)-4-nitrobenzoyl]-1H-pyrazol-3-one
SMILESCC(C)=C(C)c1c([N+](=O)[O-])ccc(C(=O)c2c(C)[nH]n(C)c2=O)c1C
InChIInChI=1S/C18H21N3O4/c1-9(2)10(3)15-11(4)13(7-8-14(15)21(24)25)17(22)16-12(5)19-20(6)18(16)23/h7-8,19H,1-6H3
InChIKeyUGLZMERVHGMRSM-UHFFFAOYSA-N
XLogP3.28
TPSA98.00 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.38
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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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Frequently Asked Questions

What is the IUPAC name of 2,5-dimethyl-4-[2-methyl-3-(3-methylbut-2-en-2-yl)-4-nitrobenzoyl]-1H-pyrazol-3-one?
The IUPAC name of 2,5-dimethyl-4-[2-methyl-3-(3-methylbut-2-en-2-yl)-4-nitrobenzoyl]-1H-pyrazol-3-one (CID 54505111) is 2,5-dimethyl-4-[2-methyl-3-(3-methylbut-2-en-2-yl)-4-nitrobenzoyl]-1H-pyrazol-3-one.
What is the SMILES notation for 2,5-dimethyl-4-[2-methyl-3-(3-methylbut-2-en-2-yl)-4-nitrobenzoyl]-1H-pyrazol-3-one?
The canonical SMILES for 2,5-dimethyl-4-[2-methyl-3-(3-methylbut-2-en-2-yl)-4-nitrobenzoyl]-1H-pyrazol-3-one is CC(C)=C(C)c1c([N+](=O)[O-])ccc(C(=O)c2c(C)[nH]n(C)c2=O)c1C.
What is the InChIKey of 2,5-dimethyl-4-[2-methyl-3-(3-methylbut-2-en-2-yl)-4-nitrobenzoyl]-1H-pyrazol-3-one?
The InChIKey is UGLZMERVHGMRSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N3O4/c1-9(2)10(3)15-11(4)13(7-8-14(15)21(24)25)17(22)16-12(5)19-20(6)18(16)23/h7-8,19H,1-6H3.
What are the key properties of 2,5-dimethyl-4-[2-methyl-3-(3-methylbut-2-en-2-yl)-4-nitrobenzoyl]-1H-pyrazol-3-one?
2,5-dimethyl-4-[2-methyl-3-(3-methylbut-2-en-2-yl)-4-nitrobenzoyl]-1H-pyrazol-3-one has a molecular weight of 343.38 g/mol, XLogP of 3.28, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-dimethyl-4-[2-methyl-3-(3-methylbut-2-en-2-yl)-4-nitrobenzoyl]-1H-pyrazol-3-one is sourced from PubChem (CID 54505111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).