5-[[4-(2-aminoethyl)-3,5-dimethylpyrazol-1-yl]methyl]-2-methoxybenzonitrile

C16H20N4O — CID 65344339

IUPAC5-[[4-(2-aminoethyl)-3,5-dimethylpyrazol-1-yl]methyl]-2-methoxybenzonitrile
SMILESCOc1ccc(Cn2nc(C)c(CCN)c2C)cc1C#N
InChIInChI=1S/C16H20N4O/c1-11-15(6-7-17)12(2)20(19-11)10-13-4-5-16(21-3)14(8-13)9-18/h4-5,8H,6-7,10,17H2,1-3H3
InChIKeyPVBXOAGVPBRXAE-UHFFFAOYSA-N
MW284.36 g/mol
LogP1.93
Rot. Bonds5

About 5-[[4-(2-aminoethyl)-3,5-dimethylpyrazol-1-yl]methyl]-2-methoxybenzonitrile

5-[[4-(2-aminoethyl)-3,5-dimethylpyrazol-1-yl]methyl]-2-methoxybenzonitrile (PubChem CID 65344339) has the molecular formula C16H20N4O and a molecular weight of 284.36 g/mol. Its IUPAC name is 5-[[4-(2-aminoethyl)-3,5-dimethylpyrazol-1-yl]methyl]-2-methoxybenzonitrile.

Molecular Properties

Compound Name5-[[4-(2-aminoethyl)-3,5-dimethylpyrazol-1-yl]methyl]-2-methoxybenzonitrile
PubChem CID65344339
Molecular FormulaC16H20N4O
Molecular Weight284.36 g/mol
Exact Mass284.16
IUPAC Name5-[[4-(2-aminoethyl)-3,5-dimethylpyrazol-1-yl]methyl]-2-methoxybenzonitrile
SMILESCOc1ccc(Cn2nc(C)c(CCN)c2C)cc1C#N
InChIInChI=1S/C16H20N4O/c1-11-15(6-7-17)12(2)20(19-11)10-13-4-5-16(21-3)14(8-13)9-18/h4-5,8H,6-7,10,17H2,1-3H3
InChIKeyPVBXOAGVPBRXAE-UHFFFAOYSA-N
XLogP1.93
TPSA76.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.36
LogP ≤ 51.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[1-[(4-methoxy-3-methylphenyl)methyl]-3,5-dimethylpyrazol-4-yl]ethanamine
CID 95475709
[4-[(4-ethyl-3,5-dimethylpyrazol-1-yl)methyl]-2-methoxyphenyl]methanamine
CID 106785930
5-(aminomethyl)-2-methoxybenzonitrile;hydrochloride
CID 71756830
2-fluoro-5-[(3,4,5-trimethylpyrazol-1-yl)methyl]benzonitrile
CID 107881978
2-methoxy-5-[(3,4,5-trimethylpyrazol-1-yl)methyl]aniline
CID 61225934
5-(indazol-1-ylmethyl)-2-methoxybenzonitrile
CID 65344079
4-(chloromethyl)-1-[(4-methoxy-3-nitrophenyl)methyl]-3,5-dimethylpyrazole
CID 43648184
2-[1-[(6-methoxy-2-pyridinyl)methyl]-3,5-dimethylpyrazol-4-yl]ethanamine
CID 63984161
[1-[(5-chloro-2-methoxyphenyl)methyl]-3,5-dimethylpyrazol-4-yl]methanamine
CID 43647581
5-[[4-(2-aminopropyl)imidazol-1-yl]methyl]-2-methoxybenzonitrile
CID 106721101
2-methoxy-5-(piperidin-1-ylmethyl)benzonitrile
CID 65343965
1-[(3-bromo-4-methoxyphenyl)methyl]-4-iodo-3,5-dimethylpyrazole
CID 79784664

Frequently Asked Questions

What is the IUPAC name of 5-[[4-(2-aminoethyl)-3,5-dimethylpyrazol-1-yl]methyl]-2-methoxybenzonitrile?
The IUPAC name of 5-[[4-(2-aminoethyl)-3,5-dimethylpyrazol-1-yl]methyl]-2-methoxybenzonitrile (CID 65344339) is 5-[[4-(2-aminoethyl)-3,5-dimethylpyrazol-1-yl]methyl]-2-methoxybenzonitrile.
What is the SMILES notation for 5-[[4-(2-aminoethyl)-3,5-dimethylpyrazol-1-yl]methyl]-2-methoxybenzonitrile?
The canonical SMILES for 5-[[4-(2-aminoethyl)-3,5-dimethylpyrazol-1-yl]methyl]-2-methoxybenzonitrile is COc1ccc(Cn2nc(C)c(CCN)c2C)cc1C#N.
What is the InChIKey of 5-[[4-(2-aminoethyl)-3,5-dimethylpyrazol-1-yl]methyl]-2-methoxybenzonitrile?
The InChIKey is PVBXOAGVPBRXAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N4O/c1-11-15(6-7-17)12(2)20(19-11)10-13-4-5-16(21-3)14(8-13)9-18/h4-5,8H,6-7,10,17H2,1-3H3.
What are the key properties of 5-[[4-(2-aminoethyl)-3,5-dimethylpyrazol-1-yl]methyl]-2-methoxybenzonitrile?
5-[[4-(2-aminoethyl)-3,5-dimethylpyrazol-1-yl]methyl]-2-methoxybenzonitrile has a molecular weight of 284.36 g/mol, XLogP of 1.93, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[4-(2-aminoethyl)-3,5-dimethylpyrazol-1-yl]methyl]-2-methoxybenzonitrile is sourced from PubChem (CID 65344339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).