4-[1-[(5-methyl-1H-pyrazol-4-yl)methylamino]ethyl]benzonitrile

C14H16N4 — CID 43692433

IUPAC4-[1-[(5-methyl-1H-pyrazol-4-yl)methylamino]ethyl]benzonitrile
SMILESCc1[nH]ncc1CNC(C)c1ccc(C#N)cc1
InChIInChI=1S/C14H16N4/c1-10(13-5-3-12(7-15)4-6-13)16-8-14-9-17-18-11(14)2/h3-6,9-10,16H,8H2,1-2H3,(H,17,18)
InChIKeyHEHQFXRPAYJOSZ-UHFFFAOYSA-N
MW240.31 g/mol
LogP2.44
Rot. Bonds4

About 4-[1-[(5-methyl-1H-pyrazol-4-yl)methylamino]ethyl]benzonitrile

4-[1-[(5-methyl-1H-pyrazol-4-yl)methylamino]ethyl]benzonitrile (PubChem CID 43692433) has the molecular formula C14H16N4 and a molecular weight of 240.31 g/mol. Its IUPAC name is 4-[1-[(5-methyl-1H-pyrazol-4-yl)methylamino]ethyl]benzonitrile.

Molecular Properties

Compound Name4-[1-[(5-methyl-1H-pyrazol-4-yl)methylamino]ethyl]benzonitrile
PubChem CID43692433
Molecular FormulaC14H16N4
Molecular Weight240.31 g/mol
Exact Mass240.14
IUPAC Name4-[1-[(5-methyl-1H-pyrazol-4-yl)methylamino]ethyl]benzonitrile
SMILESCc1[nH]ncc1CNC(C)c1ccc(C#N)cc1
InChIInChI=1S/C14H16N4/c1-10(13-5-3-12(7-15)4-6-13)16-8-14-9-17-18-11(14)2/h3-6,9-10,16H,8H2,1-2H3,(H,17,18)
InChIKeyHEHQFXRPAYJOSZ-UHFFFAOYSA-N
XLogP2.44
TPSA64.50 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.31
LogP ≤ 52.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-(4-methylphenyl)-N-[(5-methyl-1H-pyrazol-4-yl)methyl]ethanamine
CID 54893050
1-(4-chlorophenyl)-N-[(5-methyl-1H-pyrazol-4-yl)methyl]ethanamine
CID 43663590
N-[(5-methyl-1H-pyrazol-4-yl)methyl]-1-(4-propylphenyl)ethanamine
CID 54896321
4-[1-(1H-pyrazol-4-ylmethylamino)ethyl]benzonitrile
CID 54897525
4-[1-(1H-imidazol-5-ylmethylamino)ethyl]benzonitrile
CID 62762285
(1R)-1-(3-fluorophenyl)-N-[(5-methyl-1H-pyrazol-4-yl)methyl]ethanamine
CID 81369930
4-[1-(pyrimidin-5-ylmethylamino)ethyl]benzonitrile
CID 62758592
4-[1-[(2-chlorophenyl)methylamino]ethyl]benzonitrile
CID 43192680
N-[(5-methyl-1H-pyrazol-4-yl)methyl]-1-[3-(trifluoromethyl)phenyl]ethanamine
CID 43723810
1-(4-chlorophenyl)-2-methyl-N-[(5-methyl-1H-pyrazol-4-yl)methyl]propan-1-amine
CID 43687623
1-[4-[1-[(5-methyl-1H-pyrazol-4-yl)methylamino]ethyl]phenyl]pyrrolidin-2-one;hydrochloride
CID 56820141
6-[(1R)-1-[(5-methyl-1H-pyrazol-4-yl)methylamino]ethyl]-3,4-dihydro-1H-quinolin-2-one
CID 95137572

Frequently Asked Questions

What is the IUPAC name of 4-[1-[(5-methyl-1H-pyrazol-4-yl)methylamino]ethyl]benzonitrile?
The IUPAC name of 4-[1-[(5-methyl-1H-pyrazol-4-yl)methylamino]ethyl]benzonitrile (CID 43692433) is 4-[1-[(5-methyl-1H-pyrazol-4-yl)methylamino]ethyl]benzonitrile.
What is the SMILES notation for 4-[1-[(5-methyl-1H-pyrazol-4-yl)methylamino]ethyl]benzonitrile?
The canonical SMILES for 4-[1-[(5-methyl-1H-pyrazol-4-yl)methylamino]ethyl]benzonitrile is Cc1[nH]ncc1CNC(C)c1ccc(C#N)cc1.
What is the InChIKey of 4-[1-[(5-methyl-1H-pyrazol-4-yl)methylamino]ethyl]benzonitrile?
The InChIKey is HEHQFXRPAYJOSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N4/c1-10(13-5-3-12(7-15)4-6-13)16-8-14-9-17-18-11(14)2/h3-6,9-10,16H,8H2,1-2H3,(H,17,18).
What are the key properties of 4-[1-[(5-methyl-1H-pyrazol-4-yl)methylamino]ethyl]benzonitrile?
4-[1-[(5-methyl-1H-pyrazol-4-yl)methylamino]ethyl]benzonitrile has a molecular weight of 240.31 g/mol, XLogP of 2.44, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[(5-methyl-1H-pyrazol-4-yl)methylamino]ethyl]benzonitrile is sourced from PubChem (CID 43692433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).