(Z)-1-[2,5-dimethyl-1-(2-propan-2-ylpyrazol-3-yl)pyrrol-3-yl]-N-(3-phenyl-1,2,4-triazol-4-yl)methanimine

C21H23N7 — CID 9028575

IUPAC(Z)-1-[2,5-dimethyl-1-(2-propan-2-ylpyrazol-3-yl)pyrrol-3-yl]-N-(3-phenyl-1,2,4-triazol-4-yl)methanimine
SMILESCc1cc(/C=N\n2cnnc2-c2ccccc2)c(C)n1-c1ccnn1C(C)C
InChIInChI=1S/C21H23N7/c1-15(2)28-20(10-11-23-28)27-16(3)12-19(17(27)4)13-24-26-14-22-25-21(26)18-8-6-5-7-9-18/h5-15H,1-4H3/b24-13-
InChIKeyYURRCGGQMREVCM-CFRMEGHHSA-N
MW373.46 g/mol
LogP4.01
Rot. Bonds5

About (Z)-1-[2,5-dimethyl-1-(2-propan-2-ylpyrazol-3-yl)pyrrol-3-yl]-N-(3-phenyl-1,2,4-triazol-4-yl)methanimine

(Z)-1-[2,5-dimethyl-1-(2-propan-2-ylpyrazol-3-yl)pyrrol-3-yl]-N-(3-phenyl-1,2,4-triazol-4-yl)methanimine (PubChem CID 9028575) has the molecular formula C21H23N7 and a molecular weight of 373.46 g/mol. Its IUPAC name is (Z)-1-[2,5-dimethyl-1-(2-propan-2-ylpyrazol-3-yl)pyrrol-3-yl]-N-(3-phenyl-1,2,4-triazol-4-yl)methanimine.

Molecular Properties

Compound Name(Z)-1-[2,5-dimethyl-1-(2-propan-2-ylpyrazol-3-yl)pyrrol-3-yl]-N-(3-phenyl-1,2,4-triazol-4-yl)methanimine
PubChem CID9028575
Molecular FormulaC21H23N7
Molecular Weight373.46 g/mol
Exact Mass373.20
IUPAC Name(Z)-1-[2,5-dimethyl-1-(2-propan-2-ylpyrazol-3-yl)pyrrol-3-yl]-N-(3-phenyl-1,2,4-triazol-4-yl)methanimine
SMILESCc1cc(/C=N\n2cnnc2-c2ccccc2)c(C)n1-c1ccnn1C(C)C
InChIInChI=1S/C21H23N7/c1-15(2)28-20(10-11-23-28)27-16(3)12-19(17(27)4)13-24-26-14-22-25-21(26)18-8-6-5-7-9-18/h5-15H,1-4H3/b24-13-
InChIKeyYURRCGGQMREVCM-CFRMEGHHSA-N
XLogP4.01
TPSA65.82 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.46
LogP ≤ 54.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (Z)-1-[2,5-dimethyl-1-(2-propan-2-ylpyrazol-3-yl)pyrrol-3-yl]-N-(3-phenyl-1,2,4-triazol-4-yl)methanimine?
The IUPAC name of (Z)-1-[2,5-dimethyl-1-(2-propan-2-ylpyrazol-3-yl)pyrrol-3-yl]-N-(3-phenyl-1,2,4-triazol-4-yl)methanimine (CID 9028575) is (Z)-1-[2,5-dimethyl-1-(2-propan-2-ylpyrazol-3-yl)pyrrol-3-yl]-N-(3-phenyl-1,2,4-triazol-4-yl)methanimine.
What is the SMILES notation for (Z)-1-[2,5-dimethyl-1-(2-propan-2-ylpyrazol-3-yl)pyrrol-3-yl]-N-(3-phenyl-1,2,4-triazol-4-yl)methanimine?
The canonical SMILES for (Z)-1-[2,5-dimethyl-1-(2-propan-2-ylpyrazol-3-yl)pyrrol-3-yl]-N-(3-phenyl-1,2,4-triazol-4-yl)methanimine is Cc1cc(/C=N\n2cnnc2-c2ccccc2)c(C)n1-c1ccnn1C(C)C.
What is the InChIKey of (Z)-1-[2,5-dimethyl-1-(2-propan-2-ylpyrazol-3-yl)pyrrol-3-yl]-N-(3-phenyl-1,2,4-triazol-4-yl)methanimine?
The InChIKey is YURRCGGQMREVCM-CFRMEGHHSA-N. The full InChI is InChI=1S/C21H23N7/c1-15(2)28-20(10-11-23-28)27-16(3)12-19(17(27)4)13-24-26-14-22-25-21(26)18-8-6-5-7-9-18/h5-15H,1-4H3/b24-13-.
What are the key properties of (Z)-1-[2,5-dimethyl-1-(2-propan-2-ylpyrazol-3-yl)pyrrol-3-yl]-N-(3-phenyl-1,2,4-triazol-4-yl)methanimine?
(Z)-1-[2,5-dimethyl-1-(2-propan-2-ylpyrazol-3-yl)pyrrol-3-yl]-N-(3-phenyl-1,2,4-triazol-4-yl)methanimine has a molecular weight of 373.46 g/mol, XLogP of 4.01, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-1-[2,5-dimethyl-1-(2-propan-2-ylpyrazol-3-yl)pyrrol-3-yl]-N-(3-phenyl-1,2,4-triazol-4-yl)methanimine is sourced from PubChem (CID 9028575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).