5-amino-3-(2-methoxyanilino)-1H-pyrazole-4-carbonitrile

C11H11N5O — CID 11064220

IUPAC5-amino-3-(2-methoxyanilino)-1H-pyrazole-4-carbonitrile
SMILESCOc1ccccc1Nc1n[nH]c(N)c1C#N
InChIInChI=1S/C11H11N5O/c1-17-9-5-3-2-4-8(9)14-11-7(6-12)10(13)15-16-11/h2-5H,1H3,(H4,13,14,15,16)
InChIKeyTYIURAYKYUNFIH-UHFFFAOYSA-N
MW229.24 g/mol
LogP1.62
Rot. Bonds3

About 5-amino-3-(2-methoxyanilino)-1H-pyrazole-4-carbonitrile

5-amino-3-(2-methoxyanilino)-1H-pyrazole-4-carbonitrile (PubChem CID 11064220) has the molecular formula C11H11N5O and a molecular weight of 229.24 g/mol. Its IUPAC name is 5-amino-3-(2-methoxyanilino)-1H-pyrazole-4-carbonitrile.

Molecular Properties

Compound Name5-amino-3-(2-methoxyanilino)-1H-pyrazole-4-carbonitrile
PubChem CID11064220
Molecular FormulaC11H11N5O
Molecular Weight229.24 g/mol
Exact Mass229.10
IUPAC Name5-amino-3-(2-methoxyanilino)-1H-pyrazole-4-carbonitrile
SMILESCOc1ccccc1Nc1n[nH]c(N)c1C#N
InChIInChI=1S/C11H11N5O/c1-17-9-5-3-2-4-8(9)14-11-7(6-12)10(13)15-16-11/h2-5H,1H3,(H4,13,14,15,16)
InChIKeyTYIURAYKYUNFIH-UHFFFAOYSA-N
XLogP1.62
TPSA99.75 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.24
LogP ≤ 51.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-amino-3-(2-methoxyanilino)-1H-pyrazole-4-carbonitrile?
The IUPAC name of 5-amino-3-(2-methoxyanilino)-1H-pyrazole-4-carbonitrile (CID 11064220) is 5-amino-3-(2-methoxyanilino)-1H-pyrazole-4-carbonitrile.
What is the SMILES notation for 5-amino-3-(2-methoxyanilino)-1H-pyrazole-4-carbonitrile?
The canonical SMILES for 5-amino-3-(2-methoxyanilino)-1H-pyrazole-4-carbonitrile is COc1ccccc1Nc1n[nH]c(N)c1C#N.
What is the InChIKey of 5-amino-3-(2-methoxyanilino)-1H-pyrazole-4-carbonitrile?
The InChIKey is TYIURAYKYUNFIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11N5O/c1-17-9-5-3-2-4-8(9)14-11-7(6-12)10(13)15-16-11/h2-5H,1H3,(H4,13,14,15,16).
What are the key properties of 5-amino-3-(2-methoxyanilino)-1H-pyrazole-4-carbonitrile?
5-amino-3-(2-methoxyanilino)-1H-pyrazole-4-carbonitrile has a molecular weight of 229.24 g/mol, XLogP of 1.62, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-3-(2-methoxyanilino)-1H-pyrazole-4-carbonitrile is sourced from PubChem (CID 11064220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).