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

C32H27N7O2 — CID 117078675

IUPACmethyl 3-[3-[2-[4-(3,5-dimethyl-1,2,4-triazol-1-yl)anilino]-4-pyridinyl]-4-phenylpyrazol-1-yl]benzoate
SMILESCOC(=O)c1cccc(-n2cc(-c3ccccc3)c(-c3ccnc(Nc4ccc(-n5nc(C)nc5C)cc4)c3)n2)c1
InChIInChI=1S/C32H27N7O2/c1-21-34-22(2)39(36-21)27-14-12-26(13-15-27)35-30-19-24(16-17-33-30)31-29(23-8-5-4-6-9-23)20-38(37-31)28-11-7-10-25(18-28)32(40)41-3/h4-20H,1-3H3,(H,33,35)
InChIKeyNRSPTEUTIQUHSK-UHFFFAOYSA-N
MW541.62 g/mol
LogP6.33
Rot. Bonds7

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

methyl 3-[3-[2-[4-(3,5-dimethyl-1,2,4-triazol-1-yl)anilino]-4-pyridinyl]-4-phenylpyrazol-1-yl]benzoate (PubChem CID 117078675) has the molecular formula C32H27N7O2 and a molecular weight of 541.62 g/mol. Its IUPAC name is methyl 3-[3-[2-[4-(3,5-dimethyl-1,2,4-triazol-1-yl)anilino]-4-pyridinyl]-4-phenylpyrazol-1-yl]benzoate.

Molecular Properties

Compound Namemethyl 3-[3-[2-[4-(3,5-dimethyl-1,2,4-triazol-1-yl)anilino]-4-pyridinyl]-4-phenylpyrazol-1-yl]benzoate
PubChem CID117078675
Molecular FormulaC32H27N7O2
Molecular Weight541.62 g/mol
Exact Mass541.22
IUPAC Namemethyl 3-[3-[2-[4-(3,5-dimethyl-1,2,4-triazol-1-yl)anilino]-4-pyridinyl]-4-phenylpyrazol-1-yl]benzoate
SMILESCOC(=O)c1cccc(-n2cc(-c3ccccc3)c(-c3ccnc(Nc4ccc(-n5nc(C)nc5C)cc4)c3)n2)c1
InChIInChI=1S/C32H27N7O2/c1-21-34-22(2)39(36-21)27-14-12-26(13-15-27)35-30-19-24(16-17-33-30)31-29(23-8-5-4-6-9-23)20-38(37-31)28-11-7-10-25(18-28)32(40)41-3/h4-20H,1-3H3,(H,33,35)
InChIKeyNRSPTEUTIQUHSK-UHFFFAOYSA-N
XLogP6.33
TPSA99.75 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500541.62
LogP ≤ 56.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[3-[2-[4-(3,5-dimethyl-1,2,4-triazol-1-yl)anilino]-4-pyridinyl]-4-phenylpyrazol-1-yl]benzoate?
The IUPAC name of methyl 3-[3-[2-[4-(3,5-dimethyl-1,2,4-triazol-1-yl)anilino]-4-pyridinyl]-4-phenylpyrazol-1-yl]benzoate (CID 117078675) is methyl 3-[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 methyl 3-[3-[2-[4-(3,5-dimethyl-1,2,4-triazol-1-yl)anilino]-4-pyridinyl]-4-phenylpyrazol-1-yl]benzoate?
The canonical SMILES for methyl 3-[3-[2-[4-(3,5-dimethyl-1,2,4-triazol-1-yl)anilino]-4-pyridinyl]-4-phenylpyrazol-1-yl]benzoate is COC(=O)c1cccc(-n2cc(-c3ccccc3)c(-c3ccnc(Nc4ccc(-n5nc(C)nc5C)cc4)c3)n2)c1.
What is the InChIKey of methyl 3-[3-[2-[4-(3,5-dimethyl-1,2,4-triazol-1-yl)anilino]-4-pyridinyl]-4-phenylpyrazol-1-yl]benzoate?
The InChIKey is NRSPTEUTIQUHSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H27N7O2/c1-21-34-22(2)39(36-21)27-14-12-26(13-15-27)35-30-19-24(16-17-33-30)31-29(23-8-5-4-6-9-23)20-38(37-31)28-11-7-10-25(18-28)32(40)41-3/h4-20H,1-3H3,(H,33,35).
What are the key properties of methyl 3-[3-[2-[4-(3,5-dimethyl-1,2,4-triazol-1-yl)anilino]-4-pyridinyl]-4-phenylpyrazol-1-yl]benzoate?
methyl 3-[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 541.62 g/mol, XLogP of 6.33, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[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 117078675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).