4-[(3-aminopyrazol-1-yl)methyl]-2-methoxybenzonitrile

C12H12N4O — CID 106787922

IUPAC4-[(3-aminopyrazol-1-yl)methyl]-2-methoxybenzonitrile
SMILESCOc1cc(Cn2ccc(N)n2)ccc1C#N
InChIInChI=1S/C12H12N4O/c1-17-11-6-9(2-3-10(11)7-13)8-16-5-4-12(14)15-16/h2-6H,8H2,1H3,(H2,14,15)
InChIKeySJQKDPVUTDEWHL-UHFFFAOYSA-N
MW228.25 g/mol
LogP1.39
Rot. Bonds3

About 4-[(3-aminopyrazol-1-yl)methyl]-2-methoxybenzonitrile

4-[(3-aminopyrazol-1-yl)methyl]-2-methoxybenzonitrile (PubChem CID 106787922) has the molecular formula C12H12N4O and a molecular weight of 228.25 g/mol. Its IUPAC name is 4-[(3-aminopyrazol-1-yl)methyl]-2-methoxybenzonitrile.

Molecular Properties

Compound Name4-[(3-aminopyrazol-1-yl)methyl]-2-methoxybenzonitrile
PubChem CID106787922
Molecular FormulaC12H12N4O
Molecular Weight228.25 g/mol
Exact Mass228.10
IUPAC Name4-[(3-aminopyrazol-1-yl)methyl]-2-methoxybenzonitrile
SMILESCOc1cc(Cn2ccc(N)n2)ccc1C#N
InChIInChI=1S/C12H12N4O/c1-17-11-6-9(2-3-10(11)7-13)8-16-5-4-12(14)15-16/h2-6H,8H2,1H3,(H2,14,15)
InChIKeySJQKDPVUTDEWHL-UHFFFAOYSA-N
XLogP1.39
TPSA76.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.25
LogP ≤ 51.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-methoxy-4-[(3-methylpyrazol-1-yl)methyl]benzonitrile
CID 106788437
4-[(3-aminopyrrolidin-1-yl)methyl]-2-methoxybenzonitrile
CID 106792748
4-(iodomethyl)-2-methoxybenzonitrile
CID 106794525
4-[(5-formylimidazol-1-yl)methyl]-2-methoxybenzonitrile
CID 22464402
2-methoxy-4-[(2-propylimidazol-1-yl)methyl]benzonitrile
CID 106788433
1-[(2-methoxy-5-methylphenyl)methyl]pyrazol-3-amine
CID 62159764
4-[[3-(diethylamino)pyrrolidin-1-yl]methyl]-2-methoxybenzonitrile
CID 106788214
2-methoxy-4-[[(1-methylpyrazol-3-yl)methylamino]methyl]benzonitrile
CID 106787787
2-methoxy-4-(phenylmethoxymethyl)benzonitrile
CID 106788482
methyl 4-amino-1-[(4-cyano-3-methoxyphenyl)methyl]pyrrole-2-carboxylate
CID 106787924
4-[[4-(dimethylamino)-6-oxopyridazin-1-yl]methyl]-2-methoxybenzonitrile
CID 106788475
4-[(4-amino-3-ethylpiperidin-1-yl)methyl]-2-methoxybenzonitrile
CID 106792832

Frequently Asked Questions

What is the IUPAC name of 4-[(3-aminopyrazol-1-yl)methyl]-2-methoxybenzonitrile?
The IUPAC name of 4-[(3-aminopyrazol-1-yl)methyl]-2-methoxybenzonitrile (CID 106787922) is 4-[(3-aminopyrazol-1-yl)methyl]-2-methoxybenzonitrile.
What is the SMILES notation for 4-[(3-aminopyrazol-1-yl)methyl]-2-methoxybenzonitrile?
The canonical SMILES for 4-[(3-aminopyrazol-1-yl)methyl]-2-methoxybenzonitrile is COc1cc(Cn2ccc(N)n2)ccc1C#N.
What is the InChIKey of 4-[(3-aminopyrazol-1-yl)methyl]-2-methoxybenzonitrile?
The InChIKey is SJQKDPVUTDEWHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N4O/c1-17-11-6-9(2-3-10(11)7-13)8-16-5-4-12(14)15-16/h2-6H,8H2,1H3,(H2,14,15).
What are the key properties of 4-[(3-aminopyrazol-1-yl)methyl]-2-methoxybenzonitrile?
4-[(3-aminopyrazol-1-yl)methyl]-2-methoxybenzonitrile has a molecular weight of 228.25 g/mol, XLogP of 1.39, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-aminopyrazol-1-yl)methyl]-2-methoxybenzonitrile is sourced from PubChem (CID 106787922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).