5-amino-1-(2-bromophenyl)-3-(propan-2-ylamino)pyrazole-4-carbonitrile

C13H14BrN5 — CID 102795888

IUPAC5-amino-1-(2-bromophenyl)-3-(propan-2-ylamino)pyrazole-4-carbonitrile
SMILESCC(C)Nc1nn(-c2ccccc2Br)c(N)c1C#N
InChIInChI=1S/C13H14BrN5/c1-8(2)17-13-9(7-15)12(16)19(18-13)11-6-4-3-5-10(11)14/h3-6,8H,16H2,1-2H3,(H,17,18)
InChIKeyBLHNUGIIBZMZTE-UHFFFAOYSA-N
MW320.19 g/mol
LogP2.91
Rot. Bonds3

About 5-amino-1-(2-bromophenyl)-3-(propan-2-ylamino)pyrazole-4-carbonitrile

5-amino-1-(2-bromophenyl)-3-(propan-2-ylamino)pyrazole-4-carbonitrile (PubChem CID 102795888) has the molecular formula C13H14BrN5 and a molecular weight of 320.19 g/mol. Its IUPAC name is 5-amino-1-(2-bromophenyl)-3-(propan-2-ylamino)pyrazole-4-carbonitrile.

Molecular Properties

Compound Name5-amino-1-(2-bromophenyl)-3-(propan-2-ylamino)pyrazole-4-carbonitrile
PubChem CID102795888
Molecular FormulaC13H14BrN5
Molecular Weight320.19 g/mol
Exact Mass319.04
IUPAC Name5-amino-1-(2-bromophenyl)-3-(propan-2-ylamino)pyrazole-4-carbonitrile
SMILESCC(C)Nc1nn(-c2ccccc2Br)c(N)c1C#N
InChIInChI=1S/C13H14BrN5/c1-8(2)17-13-9(7-15)12(16)19(18-13)11-6-4-3-5-10(11)14/h3-6,8H,16H2,1-2H3,(H,17,18)
InChIKeyBLHNUGIIBZMZTE-UHFFFAOYSA-N
XLogP2.91
TPSA79.66 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.19
LogP ≤ 52.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-amino-1-(2-bromophenyl)-3-(propan-2-ylamino)pyrazole-4-carbonitrile?
The IUPAC name of 5-amino-1-(2-bromophenyl)-3-(propan-2-ylamino)pyrazole-4-carbonitrile (CID 102795888) is 5-amino-1-(2-bromophenyl)-3-(propan-2-ylamino)pyrazole-4-carbonitrile.
What is the SMILES notation for 5-amino-1-(2-bromophenyl)-3-(propan-2-ylamino)pyrazole-4-carbonitrile?
The canonical SMILES for 5-amino-1-(2-bromophenyl)-3-(propan-2-ylamino)pyrazole-4-carbonitrile is CC(C)Nc1nn(-c2ccccc2Br)c(N)c1C#N.
What is the InChIKey of 5-amino-1-(2-bromophenyl)-3-(propan-2-ylamino)pyrazole-4-carbonitrile?
The InChIKey is BLHNUGIIBZMZTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14BrN5/c1-8(2)17-13-9(7-15)12(16)19(18-13)11-6-4-3-5-10(11)14/h3-6,8H,16H2,1-2H3,(H,17,18).
What are the key properties of 5-amino-1-(2-bromophenyl)-3-(propan-2-ylamino)pyrazole-4-carbonitrile?
5-amino-1-(2-bromophenyl)-3-(propan-2-ylamino)pyrazole-4-carbonitrile has a molecular weight of 320.19 g/mol, XLogP of 2.91, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-1-(2-bromophenyl)-3-(propan-2-ylamino)pyrazole-4-carbonitrile is sourced from PubChem (CID 102795888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).