4-(5-amino-3-phenylpyrazol-1-yl)-1-(4-methoxyphenyl)-2,5-dihydropyrrole-3-carbonitrile

C21H19N5O — CID 25198264

IUPAC4-(5-amino-3-phenylpyrazol-1-yl)-1-(4-methoxyphenyl)-2,5-dihydropyrrole-3-carbonitrile
SMILESCOc1ccc(N2CC(C#N)=C(n3nc(-c4ccccc4)cc3N)C2)cc1
InChIInChI=1S/C21H19N5O/c1-27-18-9-7-17(8-10-18)25-13-16(12-22)20(14-25)26-21(23)11-19(24-26)15-5-3-2-4-6-15/h2-11H,13-14,23H2,1H3
InChIKeyOGMYRVFPWVTHOU-UHFFFAOYSA-N
MW357.42 g/mol
LogP3.40
Rot. Bonds4

About 4-(5-amino-3-phenylpyrazol-1-yl)-1-(4-methoxyphenyl)-2,5-dihydropyrrole-3-carbonitrile

4-(5-amino-3-phenylpyrazol-1-yl)-1-(4-methoxyphenyl)-2,5-dihydropyrrole-3-carbonitrile (PubChem CID 25198264) has the molecular formula C21H19N5O and a molecular weight of 357.42 g/mol. Its IUPAC name is 4-(5-amino-3-phenylpyrazol-1-yl)-1-(4-methoxyphenyl)-2,5-dihydropyrrole-3-carbonitrile.

Molecular Properties

Compound Name4-(5-amino-3-phenylpyrazol-1-yl)-1-(4-methoxyphenyl)-2,5-dihydropyrrole-3-carbonitrile
PubChem CID25198264
Molecular FormulaC21H19N5O
Molecular Weight357.42 g/mol
Exact Mass357.16
IUPAC Name4-(5-amino-3-phenylpyrazol-1-yl)-1-(4-methoxyphenyl)-2,5-dihydropyrrole-3-carbonitrile
SMILESCOc1ccc(N2CC(C#N)=C(n3nc(-c4ccccc4)cc3N)C2)cc1
InChIInChI=1S/C21H19N5O/c1-27-18-9-7-17(8-10-18)25-13-16(12-22)20(14-25)26-21(23)11-19(24-26)15-5-3-2-4-6-15/h2-11H,13-14,23H2,1H3
InChIKeyOGMYRVFPWVTHOU-UHFFFAOYSA-N
XLogP3.40
TPSA80.10 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.42
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(5-amino-3-phenylpyrazol-1-yl)-1-(4-methoxyphenyl)-2,5-dihydropyrrole-3-carbonitrile?
The IUPAC name of 4-(5-amino-3-phenylpyrazol-1-yl)-1-(4-methoxyphenyl)-2,5-dihydropyrrole-3-carbonitrile (CID 25198264) is 4-(5-amino-3-phenylpyrazol-1-yl)-1-(4-methoxyphenyl)-2,5-dihydropyrrole-3-carbonitrile.
What is the SMILES notation for 4-(5-amino-3-phenylpyrazol-1-yl)-1-(4-methoxyphenyl)-2,5-dihydropyrrole-3-carbonitrile?
The canonical SMILES for 4-(5-amino-3-phenylpyrazol-1-yl)-1-(4-methoxyphenyl)-2,5-dihydropyrrole-3-carbonitrile is COc1ccc(N2CC(C#N)=C(n3nc(-c4ccccc4)cc3N)C2)cc1.
What is the InChIKey of 4-(5-amino-3-phenylpyrazol-1-yl)-1-(4-methoxyphenyl)-2,5-dihydropyrrole-3-carbonitrile?
The InChIKey is OGMYRVFPWVTHOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N5O/c1-27-18-9-7-17(8-10-18)25-13-16(12-22)20(14-25)26-21(23)11-19(24-26)15-5-3-2-4-6-15/h2-11H,13-14,23H2,1H3.
What are the key properties of 4-(5-amino-3-phenylpyrazol-1-yl)-1-(4-methoxyphenyl)-2,5-dihydropyrrole-3-carbonitrile?
4-(5-amino-3-phenylpyrazol-1-yl)-1-(4-methoxyphenyl)-2,5-dihydropyrrole-3-carbonitrile has a molecular weight of 357.42 g/mol, XLogP of 3.40, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-amino-3-phenylpyrazol-1-yl)-1-(4-methoxyphenyl)-2,5-dihydropyrrole-3-carbonitrile is sourced from PubChem (CID 25198264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).