ethyl 4-[3-[2-[4-(3,5-dimethyl-1,2,4-triazol-1-yl)anilino]-4-pyridinyl]-4-phenylpyrazol-1-yl]benzoate

C33H29N7O2 — CID 117078799

IUPACethyl 4-[3-[2-[4-(3,5-dimethyl-1,2,4-triazol-1-yl)anilino]-4-pyridinyl]-4-phenylpyrazol-1-yl]benzoate
SMILESCCOC(=O)c1ccc(-n2cc(-c3ccccc3)c(-c3ccnc(Nc4ccc(-n5nc(C)nc5C)cc4)c3)n2)cc1
InChIInChI=1S/C33H29N7O2/c1-4-42-33(41)25-10-14-28(15-11-25)39-21-30(24-8-6-5-7-9-24)32(38-39)26-18-19-34-31(20-26)36-27-12-16-29(17-13-27)40-23(3)35-22(2)37-40/h5-21H,4H2,1-3H3,(H,34,36)
InChIKeyZRTFXUPFSYBFEJ-UHFFFAOYSA-N
MW555.64 g/mol
LogP6.72
Rot. Bonds8

About ethyl 4-[3-[2-[4-(3,5-dimethyl-1,2,4-triazol-1-yl)anilino]-4-pyridinyl]-4-phenylpyrazol-1-yl]benzoate

ethyl 4-[3-[2-[4-(3,5-dimethyl-1,2,4-triazol-1-yl)anilino]-4-pyridinyl]-4-phenylpyrazol-1-yl]benzoate (PubChem CID 117078799) has the molecular formula C33H29N7O2 and a molecular weight of 555.64 g/mol. Its IUPAC name is ethyl 4-[3-[2-[4-(3,5-dimethyl-1,2,4-triazol-1-yl)anilino]-4-pyridinyl]-4-phenylpyrazol-1-yl]benzoate.

Molecular Properties

Compound Nameethyl 4-[3-[2-[4-(3,5-dimethyl-1,2,4-triazol-1-yl)anilino]-4-pyridinyl]-4-phenylpyrazol-1-yl]benzoate
PubChem CID117078799
Molecular FormulaC33H29N7O2
Molecular Weight555.64 g/mol
Exact Mass555.24
IUPAC Nameethyl 4-[3-[2-[4-(3,5-dimethyl-1,2,4-triazol-1-yl)anilino]-4-pyridinyl]-4-phenylpyrazol-1-yl]benzoate
SMILESCCOC(=O)c1ccc(-n2cc(-c3ccccc3)c(-c3ccnc(Nc4ccc(-n5nc(C)nc5C)cc4)c3)n2)cc1
InChIInChI=1S/C33H29N7O2/c1-4-42-33(41)25-10-14-28(15-11-25)39-21-30(24-8-6-5-7-9-24)32(38-39)26-18-19-34-31(20-26)36-27-12-16-29(17-13-27)40-23(3)35-22(2)37-40/h5-21H,4H2,1-3H3,(H,34,36)
InChIKeyZRTFXUPFSYBFEJ-UHFFFAOYSA-N
XLogP6.72
TPSA99.75 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500555.64
LogP ≤ 56.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[3-[2-[4-(3,5-dimethyl-1,2,4-triazol-1-yl)anilino]-4-pyridinyl]-4-phenylpyrazol-1-yl]benzoate?
The IUPAC name of ethyl 4-[3-[2-[4-(3,5-dimethyl-1,2,4-triazol-1-yl)anilino]-4-pyridinyl]-4-phenylpyrazol-1-yl]benzoate (CID 117078799) is ethyl 4-[3-[2-[4-(3,5-dimethyl-1,2,4-triazol-1-yl)anilino]-4-pyridinyl]-4-phenylpyrazol-1-yl]benzoate.
What is the SMILES notation for ethyl 4-[3-[2-[4-(3,5-dimethyl-1,2,4-triazol-1-yl)anilino]-4-pyridinyl]-4-phenylpyrazol-1-yl]benzoate?
The canonical SMILES for ethyl 4-[3-[2-[4-(3,5-dimethyl-1,2,4-triazol-1-yl)anilino]-4-pyridinyl]-4-phenylpyrazol-1-yl]benzoate is CCOC(=O)c1ccc(-n2cc(-c3ccccc3)c(-c3ccnc(Nc4ccc(-n5nc(C)nc5C)cc4)c3)n2)cc1.
What is the InChIKey of ethyl 4-[3-[2-[4-(3,5-dimethyl-1,2,4-triazol-1-yl)anilino]-4-pyridinyl]-4-phenylpyrazol-1-yl]benzoate?
The InChIKey is ZRTFXUPFSYBFEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H29N7O2/c1-4-42-33(41)25-10-14-28(15-11-25)39-21-30(24-8-6-5-7-9-24)32(38-39)26-18-19-34-31(20-26)36-27-12-16-29(17-13-27)40-23(3)35-22(2)37-40/h5-21H,4H2,1-3H3,(H,34,36).
What are the key properties of ethyl 4-[3-[2-[4-(3,5-dimethyl-1,2,4-triazol-1-yl)anilino]-4-pyridinyl]-4-phenylpyrazol-1-yl]benzoate?
ethyl 4-[3-[2-[4-(3,5-dimethyl-1,2,4-triazol-1-yl)anilino]-4-pyridinyl]-4-phenylpyrazol-1-yl]benzoate has a molecular weight of 555.64 g/mol, XLogP of 6.72, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[3-[2-[4-(3,5-dimethyl-1,2,4-triazol-1-yl)anilino]-4-pyridinyl]-4-phenylpyrazol-1-yl]benzoate is sourced from PubChem (CID 117078799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).