5-amino-3-(3,5-dimethoxyanilino)-1H-pyrazole-4-carbonitrile

C12H13N5O2 — CID 16742947

IUPAC5-amino-3-(3,5-dimethoxyanilino)-1H-pyrazole-4-carbonitrile
SMILESCOc1cc(Nc2n[nH]c(N)c2C#N)cc(OC)c1
InChIInChI=1S/C12H13N5O2/c1-18-8-3-7(4-9(5-8)19-2)15-12-10(6-13)11(14)16-17-12/h3-5H,1-2H3,(H4,14,15,16,17)
InChIKeyZFZUMYVWLBHTLO-UHFFFAOYSA-N
MW259.27 g/mol
LogP1.62
Rot. Bonds4

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

5-amino-3-(3,5-dimethoxyanilino)-1H-pyrazole-4-carbonitrile (PubChem CID 16742947) has the molecular formula C12H13N5O2 and a molecular weight of 259.27 g/mol. Its IUPAC name is 5-amino-3-(3,5-dimethoxyanilino)-1H-pyrazole-4-carbonitrile.

Molecular Properties

Compound Name5-amino-3-(3,5-dimethoxyanilino)-1H-pyrazole-4-carbonitrile
PubChem CID16742947
Molecular FormulaC12H13N5O2
Molecular Weight259.27 g/mol
Exact Mass259.11
IUPAC Name5-amino-3-(3,5-dimethoxyanilino)-1H-pyrazole-4-carbonitrile
SMILESCOc1cc(Nc2n[nH]c(N)c2C#N)cc(OC)c1
InChIInChI=1S/C12H13N5O2/c1-18-8-3-7(4-9(5-8)19-2)15-12-10(6-13)11(14)16-17-12/h3-5H,1-2H3,(H4,14,15,16,17)
InChIKeyZFZUMYVWLBHTLO-UHFFFAOYSA-N
XLogP1.62
TPSA108.98 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.27
LogP ≤ 51.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-amino-3-(3,5-dimethoxyanilino)-1H-pyrazole-4-carbonitrile?
The IUPAC name of 5-amino-3-(3,5-dimethoxyanilino)-1H-pyrazole-4-carbonitrile (CID 16742947) is 5-amino-3-(3,5-dimethoxyanilino)-1H-pyrazole-4-carbonitrile.
What is the SMILES notation for 5-amino-3-(3,5-dimethoxyanilino)-1H-pyrazole-4-carbonitrile?
The canonical SMILES for 5-amino-3-(3,5-dimethoxyanilino)-1H-pyrazole-4-carbonitrile is COc1cc(Nc2n[nH]c(N)c2C#N)cc(OC)c1.
What is the InChIKey of 5-amino-3-(3,5-dimethoxyanilino)-1H-pyrazole-4-carbonitrile?
The InChIKey is ZFZUMYVWLBHTLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N5O2/c1-18-8-3-7(4-9(5-8)19-2)15-12-10(6-13)11(14)16-17-12/h3-5H,1-2H3,(H4,14,15,16,17).
What are the key properties of 5-amino-3-(3,5-dimethoxyanilino)-1H-pyrazole-4-carbonitrile?
5-amino-3-(3,5-dimethoxyanilino)-1H-pyrazole-4-carbonitrile has a molecular weight of 259.27 g/mol, XLogP of 1.62, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-3-(3,5-dimethoxyanilino)-1H-pyrazole-4-carbonitrile is sourced from PubChem (CID 16742947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).