7-bromo-3,6,6-trimethyl-1-(5-nitro-2-pyridinyl)-5,7-dihydroindazol-4-one

C15H15BrN4O3 — CID 162652072

IUPAC7-bromo-3,6,6-trimethyl-1-(5-nitro-2-pyridinyl)-5,7-dihydroindazol-4-one
SMILESCc1nn(-c2ccc([N+](=O)[O-])cn2)c2c1C(=O)CC(C)(C)C2Br
InChIInChI=1S/C15H15BrN4O3/c1-8-12-10(21)6-15(2,3)14(16)13(12)19(18-8)11-5-4-9(7-17-11)20(22)23/h4-5,7,14H,6H2,1-3H3
InChIKeySACWVZGRVDPMSQ-UHFFFAOYSA-N
MW379.21 g/mol
LogP3.53
Rot. Bonds2

About 7-bromo-3,6,6-trimethyl-1-(5-nitro-2-pyridinyl)-5,7-dihydroindazol-4-one

7-bromo-3,6,6-trimethyl-1-(5-nitro-2-pyridinyl)-5,7-dihydroindazol-4-one (PubChem CID 162652072) has the molecular formula C15H15BrN4O3 and a molecular weight of 379.21 g/mol. Its IUPAC name is 7-bromo-3,6,6-trimethyl-1-(5-nitro-2-pyridinyl)-5,7-dihydroindazol-4-one.

Molecular Properties

Compound Name7-bromo-3,6,6-trimethyl-1-(5-nitro-2-pyridinyl)-5,7-dihydroindazol-4-one
PubChem CID162652072
Molecular FormulaC15H15BrN4O3
Molecular Weight379.21 g/mol
Exact Mass378.03
IUPAC Name7-bromo-3,6,6-trimethyl-1-(5-nitro-2-pyridinyl)-5,7-dihydroindazol-4-one
SMILESCc1nn(-c2ccc([N+](=O)[O-])cn2)c2c1C(=O)CC(C)(C)C2Br
InChIInChI=1S/C15H15BrN4O3/c1-8-12-10(21)6-15(2,3)14(16)13(12)19(18-8)11-5-4-9(7-17-11)20(22)23/h4-5,7,14H,6H2,1-3H3
InChIKeySACWVZGRVDPMSQ-UHFFFAOYSA-N
XLogP3.53
TPSA90.92 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.21
LogP ≤ 53.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

7-Bromo-3,6,6-trimethyl-1-pyridin-2-yl-5,7-dihydroindazol-4-one
CID 4073986
5-bromo-3-methyl-1-pyridin-2-yl-1,5,6,7-tetrahydro-4H-indazol-4-one
CID 4917903
7-Bromo-1-(5-chloro-2-pyridinyl)-3,6,6-trimethyl-5,7-dihydroindazol-4-one
CID 44825761
7-Bromo-3,6,6-trimethyl-1-pyrimidin-4-yl-5,7-dihydroindazol-4-one
CID 162660183
7-Azido-3,6,6-trimethyl-1-pyridin-2-yl-5,7-dihydroindazol-4-one
CID 4460769
7-Bromo-3,6,6-trimethyl-1-(5-methyl-2-pyridinyl)-5,7-dihydroindazol-4-one
CID 44825760
7-bromo-3,6-dimethyl-1-pyridin-2-yl-6,7-dihydro-5H-indazol-4-one
CID 162642967
N-[6-(7-bromo-3,6,6-trimethyl-4-oxo-5,7-dihydroindazol-1-yl)-3-pyridinyl]acetamide
CID 162643658
1-(5-Amino-2-pyridinyl)-7-bromo-3,6,6-trimethyl-5,7-dihydroindazol-4-one
CID 162647881
Methyl 3-[[6-(7-bromo-3,6,6-trimethyl-4-oxo-5,7-dihydroindazol-1-yl)-3-pyridinyl]amino]-3-oxopropanoate
CID 162652704
7-Bromo-3,6,6-trimethyl-4-oxo-1-[5-(sulfamoylamino)-2-pyridinyl]-5,7-dihydroindazole
CID 162672413
7-Bromo-3,6,6-trimethyl-1-[5-(trifluoromethyl)-2-pyridinyl]-5,7-dihydroindazol-4-one
CID 162677030

Frequently Asked Questions

What is the IUPAC name of 7-bromo-3,6,6-trimethyl-1-(5-nitro-2-pyridinyl)-5,7-dihydroindazol-4-one?
The IUPAC name of 7-bromo-3,6,6-trimethyl-1-(5-nitro-2-pyridinyl)-5,7-dihydroindazol-4-one (CID 162652072) is 7-bromo-3,6,6-trimethyl-1-(5-nitro-2-pyridinyl)-5,7-dihydroindazol-4-one.
What is the SMILES notation for 7-bromo-3,6,6-trimethyl-1-(5-nitro-2-pyridinyl)-5,7-dihydroindazol-4-one?
The canonical SMILES for 7-bromo-3,6,6-trimethyl-1-(5-nitro-2-pyridinyl)-5,7-dihydroindazol-4-one is Cc1nn(-c2ccc([N+](=O)[O-])cn2)c2c1C(=O)CC(C)(C)C2Br.
What is the InChIKey of 7-bromo-3,6,6-trimethyl-1-(5-nitro-2-pyridinyl)-5,7-dihydroindazol-4-one?
The InChIKey is SACWVZGRVDPMSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15BrN4O3/c1-8-12-10(21)6-15(2,3)14(16)13(12)19(18-8)11-5-4-9(7-17-11)20(22)23/h4-5,7,14H,6H2,1-3H3.
What are the key properties of 7-bromo-3,6,6-trimethyl-1-(5-nitro-2-pyridinyl)-5,7-dihydroindazol-4-one?
7-bromo-3,6,6-trimethyl-1-(5-nitro-2-pyridinyl)-5,7-dihydroindazol-4-one has a molecular weight of 379.21 g/mol, XLogP of 3.53, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-bromo-3,6,6-trimethyl-1-(5-nitro-2-pyridinyl)-5,7-dihydroindazol-4-one is sourced from PubChem (CID 162652072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).