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

C11H11N5O — CID 4646667

IUPAC5-amino-3-(4-methoxyanilino)-1H-pyrazole-4-carbonitrile
SMILESCOc1ccc(Nc2n[nH]c(N)c2C#N)cc1
InChIInChI=1S/C11H11N5O/c1-17-8-4-2-7(3-5-8)14-11-9(6-12)10(13)15-16-11/h2-5H,1H3,(H4,13,14,15,16)
InChIKeyFLMZLZRMLJQFJA-UHFFFAOYSA-N
MW229.24 g/mol
LogP1.62
Rot. Bonds3

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

5-amino-3-(4-methoxyanilino)-1H-pyrazole-4-carbonitrile (PubChem CID 4646667) has the molecular formula C11H11N5O and a molecular weight of 229.24 g/mol. Its IUPAC name is 5-amino-3-(4-methoxyanilino)-1H-pyrazole-4-carbonitrile.

Molecular Properties

Compound Name5-amino-3-(4-methoxyanilino)-1H-pyrazole-4-carbonitrile
PubChem CID4646667
Molecular FormulaC11H11N5O
Molecular Weight229.24 g/mol
Exact Mass229.10
IUPAC Name5-amino-3-(4-methoxyanilino)-1H-pyrazole-4-carbonitrile
SMILESCOc1ccc(Nc2n[nH]c(N)c2C#N)cc1
InChIInChI=1S/C11H11N5O/c1-17-8-4-2-7(3-5-8)14-11-9(6-12)10(13)15-16-11/h2-5H,1H3,(H4,13,14,15,16)
InChIKeyFLMZLZRMLJQFJA-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-(4-methoxyanilino)-1H-pyrazole-4-carbonitrile?
The IUPAC name of 5-amino-3-(4-methoxyanilino)-1H-pyrazole-4-carbonitrile (CID 4646667) is 5-amino-3-(4-methoxyanilino)-1H-pyrazole-4-carbonitrile.
What is the SMILES notation for 5-amino-3-(4-methoxyanilino)-1H-pyrazole-4-carbonitrile?
The canonical SMILES for 5-amino-3-(4-methoxyanilino)-1H-pyrazole-4-carbonitrile is COc1ccc(Nc2n[nH]c(N)c2C#N)cc1.
What is the InChIKey of 5-amino-3-(4-methoxyanilino)-1H-pyrazole-4-carbonitrile?
The InChIKey is FLMZLZRMLJQFJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11N5O/c1-17-8-4-2-7(3-5-8)14-11-9(6-12)10(13)15-16-11/h2-5H,1H3,(H4,13,14,15,16).
What are the key properties of 5-amino-3-(4-methoxyanilino)-1H-pyrazole-4-carbonitrile?
5-amino-3-(4-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-(4-methoxyanilino)-1H-pyrazole-4-carbonitrile is sourced from PubChem (CID 4646667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).