5-amino-3-(3-aminopyrrolidin-1-yl)-1-(4-bromophenyl)pyrazole-4-carbonitrile

C14H15BrN6 — CID 102796328

IUPAC5-amino-3-(3-aminopyrrolidin-1-yl)-1-(4-bromophenyl)pyrazole-4-carbonitrile
SMILESN#Cc1c(N2CCC(N)C2)nn(-c2ccc(Br)cc2)c1N
InChIInChI=1S/C14H15BrN6/c15-9-1-3-11(4-2-9)21-13(18)12(7-16)14(19-21)20-6-5-10(17)8-20/h1-4,10H,5-6,8,17-18H2
InChIKeyKODQOVNGGXINNJ-UHFFFAOYSA-N
MW347.22 g/mol
LogP1.63
Rot. Bonds2

About 5-amino-3-(3-aminopyrrolidin-1-yl)-1-(4-bromophenyl)pyrazole-4-carbonitrile

5-amino-3-(3-aminopyrrolidin-1-yl)-1-(4-bromophenyl)pyrazole-4-carbonitrile (PubChem CID 102796328) has the molecular formula C14H15BrN6 and a molecular weight of 347.22 g/mol. Its IUPAC name is 5-amino-3-(3-aminopyrrolidin-1-yl)-1-(4-bromophenyl)pyrazole-4-carbonitrile.

Molecular Properties

Compound Name5-amino-3-(3-aminopyrrolidin-1-yl)-1-(4-bromophenyl)pyrazole-4-carbonitrile
PubChem CID102796328
Molecular FormulaC14H15BrN6
Molecular Weight347.22 g/mol
Exact Mass346.05
IUPAC Name5-amino-3-(3-aminopyrrolidin-1-yl)-1-(4-bromophenyl)pyrazole-4-carbonitrile
SMILESN#Cc1c(N2CCC(N)C2)nn(-c2ccc(Br)cc2)c1N
InChIInChI=1S/C14H15BrN6/c15-9-1-3-11(4-2-9)21-13(18)12(7-16)14(19-21)20-6-5-10(17)8-20/h1-4,10H,5-6,8,17-18H2
InChIKeyKODQOVNGGXINNJ-UHFFFAOYSA-N
XLogP1.63
TPSA96.89 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.22
LogP ≤ 51.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

(3R)-1-(4-bromophenyl)pyrrolidin-3-amine
CID 51663652
(3S)-1-(4-bromophenyl)pyrrolidin-3-amine
CID 51663654
5-amino-3-(3-methylpiperidin-1-yl)-1-phenylpyrazole-4-carbonitrile
CID 102795272
5-amino-1-(4-fluorophenyl)-3-pyrrolidin-1-ylpyrazole-4-carbonitrile
CID 102795536
5-amino-3-(3-aminopyrrolidin-1-yl)-1-(2-hydroxyethyl)pyrazole-4-carbonitrile
CID 102795311
5-amino-1-(4-bromophenyl)-4-cyanopyrazole-3-carboxylic acid
CID 13426030
5-amino-3-(3-aminopyrrolidin-1-yl)-1-(2-methylsulfonylethyl)pyrazole-4-carbonitrile
CID 102796652
2-(3-aminopyrrolidin-1-yl)-4-bromobenzonitrile
CID 112694717
5-amino-3-(3-aminopyrrolidin-1-yl)-1,2-oxazole-4-carbonitrile
CID 102795750
5-amino-1-(5-bromo-2-pyridinyl)-3-piperazin-1-ylpyrazole-4-carbonitrile
CID 102796725
2-[5-amino-3-(3-aminopiperidin-1-yl)-4-cyanopyrazol-1-yl]acetic acid
CID 102796625
2-(3-aminopyrrolidin-1-yl)-6-(trifluoromethyl)pyridine-3-carbonitrile
CID 79876947

Frequently Asked Questions

What is the IUPAC name of 5-amino-3-(3-aminopyrrolidin-1-yl)-1-(4-bromophenyl)pyrazole-4-carbonitrile?
The IUPAC name of 5-amino-3-(3-aminopyrrolidin-1-yl)-1-(4-bromophenyl)pyrazole-4-carbonitrile (CID 102796328) is 5-amino-3-(3-aminopyrrolidin-1-yl)-1-(4-bromophenyl)pyrazole-4-carbonitrile.
What is the SMILES notation for 5-amino-3-(3-aminopyrrolidin-1-yl)-1-(4-bromophenyl)pyrazole-4-carbonitrile?
The canonical SMILES for 5-amino-3-(3-aminopyrrolidin-1-yl)-1-(4-bromophenyl)pyrazole-4-carbonitrile is N#Cc1c(N2CCC(N)C2)nn(-c2ccc(Br)cc2)c1N.
What is the InChIKey of 5-amino-3-(3-aminopyrrolidin-1-yl)-1-(4-bromophenyl)pyrazole-4-carbonitrile?
The InChIKey is KODQOVNGGXINNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15BrN6/c15-9-1-3-11(4-2-9)21-13(18)12(7-16)14(19-21)20-6-5-10(17)8-20/h1-4,10H,5-6,8,17-18H2.
What are the key properties of 5-amino-3-(3-aminopyrrolidin-1-yl)-1-(4-bromophenyl)pyrazole-4-carbonitrile?
5-amino-3-(3-aminopyrrolidin-1-yl)-1-(4-bromophenyl)pyrazole-4-carbonitrile has a molecular weight of 347.22 g/mol, XLogP of 1.63, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-3-(3-aminopyrrolidin-1-yl)-1-(4-bromophenyl)pyrazole-4-carbonitrile is sourced from PubChem (CID 102796328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).