5-[1-(3-bromophenyl)ethylamino]-1,3-dimethylpyrazole-4-carbonitrile

C14H15BrN4 — CID 63756467

IUPAC5-[1-(3-bromophenyl)ethylamino]-1,3-dimethylpyrazole-4-carbonitrile
SMILESCc1nn(C)c(NC(C)c2cccc(Br)c2)c1C#N
InChIInChI=1S/C14H15BrN4/c1-9(11-5-4-6-12(15)7-11)17-14-13(8-16)10(2)18-19(14)3/h4-7,9,17H,1-3H3
InChIKeyQALXTWIORLPZBP-UHFFFAOYSA-N
MW319.21 g/mol
LogP3.54
Rot. Bonds3

About 5-[1-(3-bromophenyl)ethylamino]-1,3-dimethylpyrazole-4-carbonitrile

5-[1-(3-bromophenyl)ethylamino]-1,3-dimethylpyrazole-4-carbonitrile (PubChem CID 63756467) has the molecular formula C14H15BrN4 and a molecular weight of 319.21 g/mol. Its IUPAC name is 5-[1-(3-bromophenyl)ethylamino]-1,3-dimethylpyrazole-4-carbonitrile.

Molecular Properties

Compound Name5-[1-(3-bromophenyl)ethylamino]-1,3-dimethylpyrazole-4-carbonitrile
PubChem CID63756467
Molecular FormulaC14H15BrN4
Molecular Weight319.21 g/mol
Exact Mass318.05
IUPAC Name5-[1-(3-bromophenyl)ethylamino]-1,3-dimethylpyrazole-4-carbonitrile
SMILESCc1nn(C)c(NC(C)c2cccc(Br)c2)c1C#N
InChIInChI=1S/C14H15BrN4/c1-9(11-5-4-6-12(15)7-11)17-14-13(8-16)10(2)18-19(14)3/h4-7,9,17H,1-3H3
InChIKeyQALXTWIORLPZBP-UHFFFAOYSA-N
XLogP3.54
TPSA53.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.21
LogP ≤ 53.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

5-[1-(4-methoxyphenyl)ethylamino]-1,3-dimethylpyrazole-4-carbonitrile
CID 66197582
1,3-dimethyl-5-[1-(1H-pyrazol-4-yl)ethylamino]pyrazole-4-carbonitrile
CID 114159097
5-N-[1-(3-bromophenyl)ethyl]-3-methyl-1-propan-2-ylpyrazole-4,5-diamine
CID 66027953
1,3-dimethyl-5-[(2-methyl-1-thiophen-2-ylpropyl)amino]pyrazole-4-carbonitrile
CID 55243651
5-(5-bromo-2-iodoanilino)-1,3-dimethylpyrazole-4-carbonitrile
CID 114260200
1,3-dimethyl-5-[1-(2H-tetrazol-5-yl)ethylamino]pyrazole-4-carbonitrile
CID 63757848
2-[1-(3-bromophenyl)ethylamino]-6-chloropyridine-4-carbonitrile
CID 83072667
3-[1-[[(1R)-1-(3-bromophenyl)ethyl]amino]ethyl]benzonitrile
CID 81382624
2-amino-3-[1-(3-bromophenyl)ethylamino]benzonitrile
CID 104716504
1,3-dimethyl-5-(1-piperidin-1-ylpropan-2-ylamino)pyrazole-4-carbonitrile
CID 63758194
5-(4-bromo-3-fluoroanilino)-1,3-dimethylpyrazole-4-carbonitrile
CID 65435761
(1S)-1-(3-bromophenyl)-N-[(2,5-dimethylpyrazol-3-yl)methyl]ethanamine
CID 81376018

Frequently Asked Questions

What is the IUPAC name of 5-[1-(3-bromophenyl)ethylamino]-1,3-dimethylpyrazole-4-carbonitrile?
The IUPAC name of 5-[1-(3-bromophenyl)ethylamino]-1,3-dimethylpyrazole-4-carbonitrile (CID 63756467) is 5-[1-(3-bromophenyl)ethylamino]-1,3-dimethylpyrazole-4-carbonitrile.
What is the SMILES notation for 5-[1-(3-bromophenyl)ethylamino]-1,3-dimethylpyrazole-4-carbonitrile?
The canonical SMILES for 5-[1-(3-bromophenyl)ethylamino]-1,3-dimethylpyrazole-4-carbonitrile is Cc1nn(C)c(NC(C)c2cccc(Br)c2)c1C#N.
What is the InChIKey of 5-[1-(3-bromophenyl)ethylamino]-1,3-dimethylpyrazole-4-carbonitrile?
The InChIKey is QALXTWIORLPZBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15BrN4/c1-9(11-5-4-6-12(15)7-11)17-14-13(8-16)10(2)18-19(14)3/h4-7,9,17H,1-3H3.
What are the key properties of 5-[1-(3-bromophenyl)ethylamino]-1,3-dimethylpyrazole-4-carbonitrile?
5-[1-(3-bromophenyl)ethylamino]-1,3-dimethylpyrazole-4-carbonitrile has a molecular weight of 319.21 g/mol, XLogP of 3.54, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-(3-bromophenyl)ethylamino]-1,3-dimethylpyrazole-4-carbonitrile is sourced from PubChem (CID 63756467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).