2-[(4-amino-3-methyl-1-propan-2-ylpyrazol-5-yl)amino]-4-bromobenzonitrile

C14H16BrN5 — CID 107797167

IUPAC2-[(4-amino-3-methyl-1-propan-2-ylpyrazol-5-yl)amino]-4-bromobenzonitrile
SMILESCc1nn(C(C)C)c(Nc2cc(Br)ccc2C#N)c1N
InChIInChI=1S/C14H16BrN5/c1-8(2)20-14(13(17)9(3)19-20)18-12-6-11(15)5-4-10(12)7-16/h4-6,8,18H,17H2,1-3H3
InChIKeyWGKXCUWZJQSSMD-UHFFFAOYSA-N
MW334.22 g/mol
LogP3.73
Rot. Bonds3

About 2-[(4-amino-3-methyl-1-propan-2-ylpyrazol-5-yl)amino]-4-bromobenzonitrile

2-[(4-amino-3-methyl-1-propan-2-ylpyrazol-5-yl)amino]-4-bromobenzonitrile (PubChem CID 107797167) has the molecular formula C14H16BrN5 and a molecular weight of 334.22 g/mol. Its IUPAC name is 2-[(4-amino-3-methyl-1-propan-2-ylpyrazol-5-yl)amino]-4-bromobenzonitrile.

Molecular Properties

Compound Name2-[(4-amino-3-methyl-1-propan-2-ylpyrazol-5-yl)amino]-4-bromobenzonitrile
PubChem CID107797167
Molecular FormulaC14H16BrN5
Molecular Weight334.22 g/mol
Exact Mass333.06
IUPAC Name2-[(4-amino-3-methyl-1-propan-2-ylpyrazol-5-yl)amino]-4-bromobenzonitrile
SMILESCc1nn(C(C)C)c(Nc2cc(Br)ccc2C#N)c1N
InChIInChI=1S/C14H16BrN5/c1-8(2)20-14(13(17)9(3)19-20)18-12-6-11(15)5-4-10(12)7-16/h4-6,8,18H,17H2,1-3H3
InChIKeyWGKXCUWZJQSSMD-UHFFFAOYSA-N
XLogP3.73
TPSA79.66 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.22
LogP ≤ 53.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

3-[(4-amino-3-methyl-1-propan-2-ylpyrazol-5-yl)amino]benzonitrile
CID 66029081
5-N-(3,5-dimethylphenyl)-3-methyl-1-propan-2-ylpyrazole-4,5-diamine
CID 66026960
5-N-(2,4-difluorophenyl)-3-methyl-1-propan-2-ylpyrazole-4,5-diamine
CID 66026959
2-(3-amino-5-methylanilino)-4-bromobenzonitrile
CID 107797158
2-[(2-amino-6-methylpyrimidin-4-yl)amino]-4-bromobenzonitrile
CID 107801787
4-bromo-2-[(5-bromo-6-methyl-2-pyridinyl)amino]benzonitrile
CID 114047759
2-[(4-amino-1,3-dimethylpyrazol-5-yl)amino]benzonitrile
CID 43554163
5-N-(5-bromo-2-fluorophenyl)-1,3-dimethylpyrazole-4,5-diamine
CID 43555541
2-[(5-amino-3-pyridinyl)amino]-4-bromobenzonitrile
CID 107801738
5-N-(1-ethylpyrazol-3-yl)-3-methyl-1-propan-2-ylpyrazole-4,5-diamine
CID 114251469
2-[(2-amino-6-chloropyrimidin-4-yl)amino]-4-bromobenzonitrile
CID 107800073
4-bromo-2-(methylamino)benzonitrile
CID 24903089

Frequently Asked Questions

What is the IUPAC name of 2-[(4-amino-3-methyl-1-propan-2-ylpyrazol-5-yl)amino]-4-bromobenzonitrile?
The IUPAC name of 2-[(4-amino-3-methyl-1-propan-2-ylpyrazol-5-yl)amino]-4-bromobenzonitrile (CID 107797167) is 2-[(4-amino-3-methyl-1-propan-2-ylpyrazol-5-yl)amino]-4-bromobenzonitrile.
What is the SMILES notation for 2-[(4-amino-3-methyl-1-propan-2-ylpyrazol-5-yl)amino]-4-bromobenzonitrile?
The canonical SMILES for 2-[(4-amino-3-methyl-1-propan-2-ylpyrazol-5-yl)amino]-4-bromobenzonitrile is Cc1nn(C(C)C)c(Nc2cc(Br)ccc2C#N)c1N.
What is the InChIKey of 2-[(4-amino-3-methyl-1-propan-2-ylpyrazol-5-yl)amino]-4-bromobenzonitrile?
The InChIKey is WGKXCUWZJQSSMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16BrN5/c1-8(2)20-14(13(17)9(3)19-20)18-12-6-11(15)5-4-10(12)7-16/h4-6,8,18H,17H2,1-3H3.
What are the key properties of 2-[(4-amino-3-methyl-1-propan-2-ylpyrazol-5-yl)amino]-4-bromobenzonitrile?
2-[(4-amino-3-methyl-1-propan-2-ylpyrazol-5-yl)amino]-4-bromobenzonitrile has a molecular weight of 334.22 g/mol, XLogP of 3.73, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-amino-3-methyl-1-propan-2-ylpyrazol-5-yl)amino]-4-bromobenzonitrile is sourced from PubChem (CID 107797167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).