4-methoxy-2-(1H-pyrazol-5-ylmethylamino)benzonitrile

C12H12N4O — CID 81303550

IUPAC4-methoxy-2-(1H-pyrazol-5-ylmethylamino)benzonitrile
SMILESCOc1ccc(C#N)c(NCc2ccn[nH]2)c1
InChIInChI=1S/C12H12N4O/c1-17-11-3-2-9(7-13)12(6-11)14-8-10-4-5-15-16-10/h2-6,14H,8H2,1H3,(H,15,16)
InChIKeyAHELCHSAEPTDMI-UHFFFAOYSA-N
MW228.25 g/mol
LogP1.90
Rot. Bonds4

About 4-methoxy-2-(1H-pyrazol-5-ylmethylamino)benzonitrile

4-methoxy-2-(1H-pyrazol-5-ylmethylamino)benzonitrile (PubChem CID 81303550) has the molecular formula C12H12N4O and a molecular weight of 228.25 g/mol. Its IUPAC name is 4-methoxy-2-(1H-pyrazol-5-ylmethylamino)benzonitrile.

Molecular Properties

Compound Name4-methoxy-2-(1H-pyrazol-5-ylmethylamino)benzonitrile
PubChem CID81303550
Molecular FormulaC12H12N4O
Molecular Weight228.25 g/mol
Exact Mass228.10
IUPAC Name4-methoxy-2-(1H-pyrazol-5-ylmethylamino)benzonitrile
SMILESCOc1ccc(C#N)c(NCc2ccn[nH]2)c1
InChIInChI=1S/C12H12N4O/c1-17-11-3-2-9(7-13)12(6-11)14-8-10-4-5-15-16-10/h2-6,14H,8H2,1H3,(H,15,16)
InChIKeyAHELCHSAEPTDMI-UHFFFAOYSA-N
XLogP1.90
TPSA73.73 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.25
LogP ≤ 51.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-methoxy-2-(1H-1,2,4-triazol-5-ylmethylamino)benzonitrile
CID 81302773
2-[(5-amino-1H-pyrazol-4-yl)methylamino]-4-methoxybenzonitrile
CID 81305001
2-(ethylamino)-4-methoxybenzonitrile
CID 14388672
2-[[4-(aminomethyl)phenyl]methylamino]-4-methoxybenzonitrile
CID 81304530
2-[(2-hydroxyphenyl)methylamino]-4-methoxybenzonitrile
CID 114332634
4-methoxy-2-[(5-methylthiophen-2-yl)methylamino]benzonitrile
CID 81299793
4-methoxy-2-[(3-methyl-1,2-oxazol-5-yl)methylamino]benzonitrile
CID 81299253
4-methoxy-2-(2-methoxyethylamino)benzonitrile
CID 81298922
2-[(2-chlorophenyl)methylamino]-4-methoxybenzonitrile
CID 81299307
4-methoxy-2-[(1-methylpyrazol-4-yl)methylamino]benzonitrile
CID 81299070
2-[(2-hydroxy-2-methylpropyl)amino]-4-methoxybenzonitrile
CID 81303362
4-methoxy-2-(prop-2-enylamino)benzonitrile
CID 81299028

Frequently Asked Questions

What is the IUPAC name of 4-methoxy-2-(1H-pyrazol-5-ylmethylamino)benzonitrile?
The IUPAC name of 4-methoxy-2-(1H-pyrazol-5-ylmethylamino)benzonitrile (CID 81303550) is 4-methoxy-2-(1H-pyrazol-5-ylmethylamino)benzonitrile.
What is the SMILES notation for 4-methoxy-2-(1H-pyrazol-5-ylmethylamino)benzonitrile?
The canonical SMILES for 4-methoxy-2-(1H-pyrazol-5-ylmethylamino)benzonitrile is COc1ccc(C#N)c(NCc2ccn[nH]2)c1.
What is the InChIKey of 4-methoxy-2-(1H-pyrazol-5-ylmethylamino)benzonitrile?
The InChIKey is AHELCHSAEPTDMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N4O/c1-17-11-3-2-9(7-13)12(6-11)14-8-10-4-5-15-16-10/h2-6,14H,8H2,1H3,(H,15,16).
What are the key properties of 4-methoxy-2-(1H-pyrazol-5-ylmethylamino)benzonitrile?
4-methoxy-2-(1H-pyrazol-5-ylmethylamino)benzonitrile has a molecular weight of 228.25 g/mol, XLogP of 1.90, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxy-2-(1H-pyrazol-5-ylmethylamino)benzonitrile is sourced from PubChem (CID 81303550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).