1-[(4-bromo-1,3-dimethylpyrazol-5-yl)methyl]indole-6-carbonitrile

C15H13BrN4 — CID 107917124

IUPAC1-[(4-bromo-1,3-dimethylpyrazol-5-yl)methyl]indole-6-carbonitrile
SMILESCc1nn(C)c(Cn2ccc3ccc(C#N)cc32)c1Br
InChIInChI=1S/C15H13BrN4/c1-10-15(16)14(19(2)18-10)9-20-6-5-12-4-3-11(8-17)7-13(12)20/h3-7H,9H2,1-2H3
InChIKeyIWMQZWLHSYFFFU-UHFFFAOYSA-N
MW329.20 g/mol
LogP3.37
Rot. Bonds2

About 1-[(4-bromo-1,3-dimethylpyrazol-5-yl)methyl]indole-6-carbonitrile

1-[(4-bromo-1,3-dimethylpyrazol-5-yl)methyl]indole-6-carbonitrile (PubChem CID 107917124) has the molecular formula C15H13BrN4 and a molecular weight of 329.20 g/mol. Its IUPAC name is 1-[(4-bromo-1,3-dimethylpyrazol-5-yl)methyl]indole-6-carbonitrile.

Molecular Properties

Compound Name1-[(4-bromo-1,3-dimethylpyrazol-5-yl)methyl]indole-6-carbonitrile
PubChem CID107917124
Molecular FormulaC15H13BrN4
Molecular Weight329.20 g/mol
Exact Mass328.03
IUPAC Name1-[(4-bromo-1,3-dimethylpyrazol-5-yl)methyl]indole-6-carbonitrile
SMILESCc1nn(C)c(Cn2ccc3ccc(C#N)cc32)c1Br
InChIInChI=1S/C15H13BrN4/c1-10-15(16)14(19(2)18-10)9-20-6-5-12-4-3-11(8-17)7-13(12)20/h3-7H,9H2,1-2H3
InChIKeyIWMQZWLHSYFFFU-UHFFFAOYSA-N
XLogP3.37
TPSA46.54 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.20
LogP ≤ 53.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-[(1-methylpyrazol-3-yl)methyl]indole-6-carbonitrile
CID 107917098
1-[(4-bromo-1,3-dimethylpyrazol-5-yl)methyl]indole-4-carbonitrile
CID 107919198
1-[(4-bromo-1,3-dimethylpyrazol-5-yl)methyl]-5-nitroindole
CID 116619134
4-[(6-bromoindol-1-yl)methyl]-3-methylbenzonitrile
CID 114485977
1-[(5-ethyl-1,3,4-oxadiazol-2-yl)methyl]indole-6-carbonitrile
CID 107917152
1-(pyridin-4-ylmethyl)indole-6-carbonitrile
CID 107916985
1-[(4-bromo-1,3-dimethylpyrazol-5-yl)methyl]-4-methylindole
CID 116620154
1-[(2-methyl-1,3-thiazol-5-yl)methyl]indole-6-carbonitrile
CID 114015637
1-(2-propan-2-yloxyethyl)indole-6-carbonitrile
CID 107917142
ethanol;1-ethylindole-6-carbonitrile
CID 143239367
cobalt;1-ethylindole-6-carbonitrile
CID 58657427
1-(3-hydroxypropyl)indole-6-carbonitrile
CID 15490884

Frequently Asked Questions

What is the IUPAC name of 1-[(4-bromo-1,3-dimethylpyrazol-5-yl)methyl]indole-6-carbonitrile?
The IUPAC name of 1-[(4-bromo-1,3-dimethylpyrazol-5-yl)methyl]indole-6-carbonitrile (CID 107917124) is 1-[(4-bromo-1,3-dimethylpyrazol-5-yl)methyl]indole-6-carbonitrile.
What is the SMILES notation for 1-[(4-bromo-1,3-dimethylpyrazol-5-yl)methyl]indole-6-carbonitrile?
The canonical SMILES for 1-[(4-bromo-1,3-dimethylpyrazol-5-yl)methyl]indole-6-carbonitrile is Cc1nn(C)c(Cn2ccc3ccc(C#N)cc32)c1Br.
What is the InChIKey of 1-[(4-bromo-1,3-dimethylpyrazol-5-yl)methyl]indole-6-carbonitrile?
The InChIKey is IWMQZWLHSYFFFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13BrN4/c1-10-15(16)14(19(2)18-10)9-20-6-5-12-4-3-11(8-17)7-13(12)20/h3-7H,9H2,1-2H3.
What are the key properties of 1-[(4-bromo-1,3-dimethylpyrazol-5-yl)methyl]indole-6-carbonitrile?
1-[(4-bromo-1,3-dimethylpyrazol-5-yl)methyl]indole-6-carbonitrile has a molecular weight of 329.20 g/mol, XLogP of 3.37, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-bromo-1,3-dimethylpyrazol-5-yl)methyl]indole-6-carbonitrile is sourced from PubChem (CID 107917124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).