5-bromo-2-[(1-ethylpyrazol-4-yl)methylamino]benzonitrile

C13H13BrN4 — CID 82708679

IUPAC5-bromo-2-[(1-ethylpyrazol-4-yl)methylamino]benzonitrile
SMILESCCn1cc(CNc2ccc(Br)cc2C#N)cn1
InChIInChI=1S/C13H13BrN4/c1-2-18-9-10(8-17-18)7-16-13-4-3-12(14)5-11(13)6-15/h3-5,8-9,16H,2,7H2,1H3
InChIKeyNZKCWRCOQRRPMV-UHFFFAOYSA-N
MW305.18 g/mol
LogP3.15
Rot. Bonds4

About 5-bromo-2-[(1-ethylpyrazol-4-yl)methylamino]benzonitrile

5-bromo-2-[(1-ethylpyrazol-4-yl)methylamino]benzonitrile (PubChem CID 82708679) has the molecular formula C13H13BrN4 and a molecular weight of 305.18 g/mol. Its IUPAC name is 5-bromo-2-[(1-ethylpyrazol-4-yl)methylamino]benzonitrile.

Molecular Properties

Compound Name5-bromo-2-[(1-ethylpyrazol-4-yl)methylamino]benzonitrile
PubChem CID82708679
Molecular FormulaC13H13BrN4
Molecular Weight305.18 g/mol
Exact Mass304.03
IUPAC Name5-bromo-2-[(1-ethylpyrazol-4-yl)methylamino]benzonitrile
SMILESCCn1cc(CNc2ccc(Br)cc2C#N)cn1
InChIInChI=1S/C13H13BrN4/c1-2-18-9-10(8-17-18)7-16-13-4-3-12(14)5-11(13)6-15/h3-5,8-9,16H,2,7H2,1H3
InChIKeyNZKCWRCOQRRPMV-UHFFFAOYSA-N
XLogP3.15
TPSA53.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.18
LogP ≤ 53.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-chloro-4-[(1-ethylpyrazol-4-yl)methylamino]benzonitrile
CID 107807317
4-bromo-N-[(1-ethylpyrazol-4-yl)methyl]aniline
CID 62125641
5-bromo-2-[(4-tert-butylphenyl)methylamino]benzonitrile
CID 82693179
6-bromo-N-[(1-ethylpyrazol-4-yl)methyl]-2-methylpyridin-3-amine
CID 113431279
5-bromo-2-(pyridin-3-ylmethylamino)benzonitrile
CID 78994250
2-[(5-amino-1-methylpyrazol-4-yl)methylamino]-5-bromobenzonitrile
CID 114894110
2,4,6-tribromo-N-[(1-ethylpyrazol-4-yl)methyl]aniline
CID 62126001
5-bromo-2-[(2-methyl-1,2,4-triazol-3-yl)methylamino]benzonitrile
CID 82708106
5-bromo-2-[(4-chloro-1,3-diethylpyrazol-5-yl)methylamino]benzonitrile
CID 82693849
5-bromo-2-[[4-(1,2,4-triazol-1-yl)phenyl]methylamino]benzonitrile
CID 133450924
5-bromo-N-[(1-ethylpyrazol-4-yl)methyl]pyridin-3-amine
CID 115770597
5-bromo-2-[(3-cyanophenyl)methylamino]benzonitrile
CID 82708745

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-[(1-ethylpyrazol-4-yl)methylamino]benzonitrile?
The IUPAC name of 5-bromo-2-[(1-ethylpyrazol-4-yl)methylamino]benzonitrile (CID 82708679) is 5-bromo-2-[(1-ethylpyrazol-4-yl)methylamino]benzonitrile.
What is the SMILES notation for 5-bromo-2-[(1-ethylpyrazol-4-yl)methylamino]benzonitrile?
The canonical SMILES for 5-bromo-2-[(1-ethylpyrazol-4-yl)methylamino]benzonitrile is CCn1cc(CNc2ccc(Br)cc2C#N)cn1.
What is the InChIKey of 5-bromo-2-[(1-ethylpyrazol-4-yl)methylamino]benzonitrile?
The InChIKey is NZKCWRCOQRRPMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13BrN4/c1-2-18-9-10(8-17-18)7-16-13-4-3-12(14)5-11(13)6-15/h3-5,8-9,16H,2,7H2,1H3.
What are the key properties of 5-bromo-2-[(1-ethylpyrazol-4-yl)methylamino]benzonitrile?
5-bromo-2-[(1-ethylpyrazol-4-yl)methylamino]benzonitrile has a molecular weight of 305.18 g/mol, XLogP of 3.15, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-[(1-ethylpyrazol-4-yl)methylamino]benzonitrile is sourced from PubChem (CID 82708679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).