methyl 4-amino-3-cyano-1-(2-phenylmethoxyphenyl)pyrazole-5-carboxylate

C19H16N4O3 — CID 162667342

IUPACmethyl 4-amino-3-cyano-1-(2-phenylmethoxyphenyl)pyrazole-5-carboxylate
SMILESCOC(=O)c1c(N)c(C#N)nn1-c1ccccc1OCc1ccccc1
InChIInChI=1S/C19H16N4O3/c1-25-19(24)18-17(21)14(11-20)22-23(18)15-9-5-6-10-16(15)26-12-13-7-3-2-4-8-13/h2-10H,12,21H2,1H3
InChIKeyJISFMUGADJOLNX-UHFFFAOYSA-N
MW348.36 g/mol
LogP2.69
Rot. Bonds5

About methyl 4-amino-3-cyano-1-(2-phenylmethoxyphenyl)pyrazole-5-carboxylate

methyl 4-amino-3-cyano-1-(2-phenylmethoxyphenyl)pyrazole-5-carboxylate (PubChem CID 162667342) has the molecular formula C19H16N4O3 and a molecular weight of 348.36 g/mol. Its IUPAC name is methyl 4-amino-3-cyano-1-(2-phenylmethoxyphenyl)pyrazole-5-carboxylate.

Molecular Properties

Compound Namemethyl 4-amino-3-cyano-1-(2-phenylmethoxyphenyl)pyrazole-5-carboxylate
PubChem CID162667342
Molecular FormulaC19H16N4O3
Molecular Weight348.36 g/mol
Exact Mass348.12
IUPAC Namemethyl 4-amino-3-cyano-1-(2-phenylmethoxyphenyl)pyrazole-5-carboxylate
SMILESCOC(=O)c1c(N)c(C#N)nn1-c1ccccc1OCc1ccccc1
InChIInChI=1S/C19H16N4O3/c1-25-19(24)18-17(21)14(11-20)22-23(18)15-9-5-6-10-16(15)26-12-13-7-3-2-4-8-13/h2-10H,12,21H2,1H3
InChIKeyJISFMUGADJOLNX-UHFFFAOYSA-N
XLogP2.69
TPSA103.16 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.36
LogP ≤ 52.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl 4-amino-3-cyano-1-(2-phenylmethoxyphenyl)pyrazole-5-carboxylate?
The IUPAC name of methyl 4-amino-3-cyano-1-(2-phenylmethoxyphenyl)pyrazole-5-carboxylate (CID 162667342) is methyl 4-amino-3-cyano-1-(2-phenylmethoxyphenyl)pyrazole-5-carboxylate.
What is the SMILES notation for methyl 4-amino-3-cyano-1-(2-phenylmethoxyphenyl)pyrazole-5-carboxylate?
The canonical SMILES for methyl 4-amino-3-cyano-1-(2-phenylmethoxyphenyl)pyrazole-5-carboxylate is COC(=O)c1c(N)c(C#N)nn1-c1ccccc1OCc1ccccc1.
What is the InChIKey of methyl 4-amino-3-cyano-1-(2-phenylmethoxyphenyl)pyrazole-5-carboxylate?
The InChIKey is JISFMUGADJOLNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16N4O3/c1-25-19(24)18-17(21)14(11-20)22-23(18)15-9-5-6-10-16(15)26-12-13-7-3-2-4-8-13/h2-10H,12,21H2,1H3.
What are the key properties of methyl 4-amino-3-cyano-1-(2-phenylmethoxyphenyl)pyrazole-5-carboxylate?
methyl 4-amino-3-cyano-1-(2-phenylmethoxyphenyl)pyrazole-5-carboxylate has a molecular weight of 348.36 g/mol, XLogP of 2.69, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-amino-3-cyano-1-(2-phenylmethoxyphenyl)pyrazole-5-carboxylate is sourced from PubChem (CID 162667342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).