4-[(5-methyl-1H-pyrazol-4-yl)methylamino]benzene-1,2-dicarbonitrile

C13H11N5 — CID 107788411

IUPAC4-[(5-methyl-1H-pyrazol-4-yl)methylamino]benzene-1,2-dicarbonitrile
SMILESCc1[nH]ncc1CNc1ccc(C#N)c(C#N)c1
InChIInChI=1S/C13H11N5/c1-9-12(8-17-18-9)7-16-13-3-2-10(5-14)11(4-13)6-15/h2-4,8,16H,7H2,1H3,(H,17,18)
InChIKeyIZOKESSZNHBLQM-UHFFFAOYSA-N
MW237.27 g/mol
LogP2.07
Rot. Bonds3

About 4-[(5-methyl-1H-pyrazol-4-yl)methylamino]benzene-1,2-dicarbonitrile

4-[(5-methyl-1H-pyrazol-4-yl)methylamino]benzene-1,2-dicarbonitrile (PubChem CID 107788411) has the molecular formula C13H11N5 and a molecular weight of 237.27 g/mol. Its IUPAC name is 4-[(5-methyl-1H-pyrazol-4-yl)methylamino]benzene-1,2-dicarbonitrile.

Molecular Properties

Compound Name4-[(5-methyl-1H-pyrazol-4-yl)methylamino]benzene-1,2-dicarbonitrile
PubChem CID107788411
Molecular FormulaC13H11N5
Molecular Weight237.27 g/mol
Exact Mass237.10
IUPAC Name4-[(5-methyl-1H-pyrazol-4-yl)methylamino]benzene-1,2-dicarbonitrile
SMILESCc1[nH]ncc1CNc1ccc(C#N)c(C#N)c1
InChIInChI=1S/C13H11N5/c1-9-12(8-17-18-9)7-16-13-3-2-10(5-14)11(4-13)6-15/h2-4,8,16H,7H2,1H3,(H,17,18)
InChIKeyIZOKESSZNHBLQM-UHFFFAOYSA-N
XLogP2.07
TPSA88.29 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.27
LogP ≤ 52.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-chloro-5-[(5-methyl-1H-pyrazol-4-yl)methylamino]benzonitrile
CID 43686981
5-bromo-2-[(5-methyl-1H-pyrazol-4-yl)methylamino]benzonitrile
CID 82708500
3-iodo-4-methyl-N-[(5-methyl-1H-pyrazol-4-yl)methyl]aniline
CID 43716345
3-bromo-4-fluoro-N-[(5-methyl-1H-pyrazol-4-yl)methyl]aniline
CID 115909467
3-methyl-N-[(5-methyl-1H-pyrazol-4-yl)methyl]-4-nitroaniline
CID 54896383
3-bromo-4-methoxy-N-[(5-methyl-1H-pyrazol-4-yl)methyl]aniline
CID 63998059
3-fluoro-4-methoxy-N-[(5-methyl-1H-pyrazol-4-yl)methyl]aniline
CID 43663743
4-[(5-methyl-1H-pyrazol-4-yl)methylamino]benzamide
CID 43663501
N-methyl-4-[(5-methyl-1H-pyrazol-4-yl)methylamino]benzamide
CID 43683696
3-chloro-4-ethoxy-N-[(5-methyl-1H-pyrazol-4-yl)methyl]aniline
CID 54864056
N-[(5-methyl-1H-pyrazol-4-yl)methyl]pyridin-3-amine
CID 43663437
N-[(5-methyl-1H-pyrazol-4-yl)methyl]-4-propan-2-yloxyaniline
CID 43663707

Frequently Asked Questions

What is the IUPAC name of 4-[(5-methyl-1H-pyrazol-4-yl)methylamino]benzene-1,2-dicarbonitrile?
The IUPAC name of 4-[(5-methyl-1H-pyrazol-4-yl)methylamino]benzene-1,2-dicarbonitrile (CID 107788411) is 4-[(5-methyl-1H-pyrazol-4-yl)methylamino]benzene-1,2-dicarbonitrile.
What is the SMILES notation for 4-[(5-methyl-1H-pyrazol-4-yl)methylamino]benzene-1,2-dicarbonitrile?
The canonical SMILES for 4-[(5-methyl-1H-pyrazol-4-yl)methylamino]benzene-1,2-dicarbonitrile is Cc1[nH]ncc1CNc1ccc(C#N)c(C#N)c1.
What is the InChIKey of 4-[(5-methyl-1H-pyrazol-4-yl)methylamino]benzene-1,2-dicarbonitrile?
The InChIKey is IZOKESSZNHBLQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11N5/c1-9-12(8-17-18-9)7-16-13-3-2-10(5-14)11(4-13)6-15/h2-4,8,16H,7H2,1H3,(H,17,18).
What are the key properties of 4-[(5-methyl-1H-pyrazol-4-yl)methylamino]benzene-1,2-dicarbonitrile?
4-[(5-methyl-1H-pyrazol-4-yl)methylamino]benzene-1,2-dicarbonitrile has a molecular weight of 237.27 g/mol, XLogP of 2.07, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(5-methyl-1H-pyrazol-4-yl)methylamino]benzene-1,2-dicarbonitrile is sourced from PubChem (CID 107788411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).