1-[(4-bromo-1,3-dimethylpyrazol-5-yl)methyl]-5-nitroindole

C14H13BrN4O2 — CID 116619134

IUPAC1-[(4-bromo-1,3-dimethylpyrazol-5-yl)methyl]-5-nitroindole
SMILESCc1nn(C)c(Cn2ccc3cc([N+](=O)[O-])ccc32)c1Br
InChIInChI=1S/C14H13BrN4O2/c1-9-14(15)13(17(2)16-9)8-18-6-5-10-7-11(19(20)21)3-4-12(10)18/h3-7H,8H2,1-2H3
InChIKeyPKNNTYLXAPMDJX-UHFFFAOYSA-N
MW349.19 g/mol
LogP3.40
Rot. Bonds3

About 1-[(4-bromo-1,3-dimethylpyrazol-5-yl)methyl]-5-nitroindole

1-[(4-bromo-1,3-dimethylpyrazol-5-yl)methyl]-5-nitroindole (PubChem CID 116619134) has the molecular formula C14H13BrN4O2 and a molecular weight of 349.19 g/mol. Its IUPAC name is 1-[(4-bromo-1,3-dimethylpyrazol-5-yl)methyl]-5-nitroindole.

Molecular Properties

Compound Name1-[(4-bromo-1,3-dimethylpyrazol-5-yl)methyl]-5-nitroindole
PubChem CID116619134
Molecular FormulaC14H13BrN4O2
Molecular Weight349.19 g/mol
Exact Mass348.02
IUPAC Name1-[(4-bromo-1,3-dimethylpyrazol-5-yl)methyl]-5-nitroindole
SMILESCc1nn(C)c(Cn2ccc3cc([N+](=O)[O-])ccc32)c1Br
InChIInChI=1S/C14H13BrN4O2/c1-9-14(15)13(17(2)16-9)8-18-6-5-10-7-11(19(20)21)3-4-12(10)18/h3-7H,8H2,1-2H3
InChIKeyPKNNTYLXAPMDJX-UHFFFAOYSA-N
XLogP3.40
TPSA65.89 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.19
LogP ≤ 53.40
H-Bond Donors ≤ 50
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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Related Compounds

1-[(3-methylimidazol-4-yl)methyl]-5-nitroindole
CID 116619218
1-[(4-bromo-1,3-dimethylpyrazol-5-yl)methyl]indole-6-carbonitrile
CID 107917124
4-methyl-2-[(5-nitroindol-1-yl)methyl]-1,3-thiazole
CID 116619186
1-[(4-bromo-1-ethyl-3-methylpyrazol-5-yl)methyl]-5-methylindole
CID 116623011
1-[(4-bromo-1,3-dimethylpyrazol-5-yl)methyl]-4-methylindole
CID 116620154
1-(5-nitroindol-1-yl)propan-2-ol
CID 116619106
1-(2-methylprop-2-enyl)-5-nitroindole
CID 116619158
6-(5-nitroindol-1-yl)hexan-2-one
CID 62023942
1-[(2-methoxyphenyl)methyl]-5-nitroindole
CID 116619235
5-nitro-1-(2-pyrrolidin-1-ylethyl)indole
CID 11402695
N-methyl-2-(5-nitroindol-1-yl)acetamide
CID 47460620
1-(5-nitroindol-1-yl)butan-2-one
CID 62041234

Frequently Asked Questions

What is the IUPAC name of 1-[(4-bromo-1,3-dimethylpyrazol-5-yl)methyl]-5-nitroindole?
The IUPAC name of 1-[(4-bromo-1,3-dimethylpyrazol-5-yl)methyl]-5-nitroindole (CID 116619134) is 1-[(4-bromo-1,3-dimethylpyrazol-5-yl)methyl]-5-nitroindole.
What is the SMILES notation for 1-[(4-bromo-1,3-dimethylpyrazol-5-yl)methyl]-5-nitroindole?
The canonical SMILES for 1-[(4-bromo-1,3-dimethylpyrazol-5-yl)methyl]-5-nitroindole is Cc1nn(C)c(Cn2ccc3cc([N+](=O)[O-])ccc32)c1Br.
What is the InChIKey of 1-[(4-bromo-1,3-dimethylpyrazol-5-yl)methyl]-5-nitroindole?
The InChIKey is PKNNTYLXAPMDJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13BrN4O2/c1-9-14(15)13(17(2)16-9)8-18-6-5-10-7-11(19(20)21)3-4-12(10)18/h3-7H,8H2,1-2H3.
What are the key properties of 1-[(4-bromo-1,3-dimethylpyrazol-5-yl)methyl]-5-nitroindole?
1-[(4-bromo-1,3-dimethylpyrazol-5-yl)methyl]-5-nitroindole has a molecular weight of 349.19 g/mol, XLogP of 3.40, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-bromo-1,3-dimethylpyrazol-5-yl)methyl]-5-nitroindole is sourced from PubChem (CID 116619134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).