[2-[4-chloro-5-(phenoxymethylamino)-3-phenylpyrazol-1-yl]-5-[2-[2-(2,4-dimethylphenoxy)propanoylamino]phenyl]-1H-imidazol-4-yl] benzoate

C43H37ClN6O5 — CID 22095121

IUPAC[2-[4-chloro-5-(phenoxymethylamino)-3-phenylpyrazol-1-yl]-5-[2-[2-(2,4-dimethylphenoxy)propanoylamino]phenyl]-1H-imidazol-4-yl] benzoate
SMILESCc1ccc(OC(C)C(=O)Nc2ccccc2-c2[nH]c(-n3nc(-c4ccccc4)c(Cl)c3NCOc3ccccc3)nc2OC(=O)c2ccccc2)c(C)c1
InChIInChI=1S/C43H37ClN6O5/c1-27-23-24-35(28(2)25-27)54-29(3)40(51)46-34-22-14-13-21-33(34)38-41(55-42(52)31-17-9-5-10-18-31)48-43(47-38)50-39(45-26-53-32-19-11-6-12-20-32)36(44)37(49-50)30-15-7-4-8-16-30/h4-25,29,45H,26H2,1-3H3,(H,46,51)(H,47,48)
InChIKeyWAPABJRPGJPCRS-UHFFFAOYSA-N
MW753.26 g/mol
LogP9.27
Rot. Bonds13

About [2-[4-chloro-5-(phenoxymethylamino)-3-phenylpyrazol-1-yl]-5-[2-[2-(2,4-dimethylphenoxy)propanoylamino]phenyl]-1H-imidazol-4-yl] benzoate

[2-[4-chloro-5-(phenoxymethylamino)-3-phenylpyrazol-1-yl]-5-[2-[2-(2,4-dimethylphenoxy)propanoylamino]phenyl]-1H-imidazol-4-yl] benzoate (PubChem CID 22095121) has the molecular formula C43H37ClN6O5 and a molecular weight of 753.26 g/mol. Its IUPAC name is [2-[4-chloro-5-(phenoxymethylamino)-3-phenylpyrazol-1-yl]-5-[2-[2-(2,4-dimethylphenoxy)propanoylamino]phenyl]-1H-imidazol-4-yl] benzoate.

Molecular Properties

Compound Name[2-[4-chloro-5-(phenoxymethylamino)-3-phenylpyrazol-1-yl]-5-[2-[2-(2,4-dimethylphenoxy)propanoylamino]phenyl]-1H-imidazol-4-yl] benzoate
PubChem CID22095121
Molecular FormulaC43H37ClN6O5
Molecular Weight753.26 g/mol
Exact Mass752.25
IUPAC Name[2-[4-chloro-5-(phenoxymethylamino)-3-phenylpyrazol-1-yl]-5-[2-[2-(2,4-dimethylphenoxy)propanoylamino]phenyl]-1H-imidazol-4-yl] benzoate
SMILESCc1ccc(OC(C)C(=O)Nc2ccccc2-c2[nH]c(-n3nc(-c4ccccc4)c(Cl)c3NCOc3ccccc3)nc2OC(=O)c2ccccc2)c(C)c1
InChIInChI=1S/C43H37ClN6O5/c1-27-23-24-35(28(2)25-27)54-29(3)40(51)46-34-22-14-13-21-33(34)38-41(55-42(52)31-17-9-5-10-18-31)48-43(47-38)50-39(45-26-53-32-19-11-6-12-20-32)36(44)37(49-50)30-15-7-4-8-16-30/h4-25,29,45H,26H2,1-3H3,(H,46,51)(H,47,48)
InChIKeyWAPABJRPGJPCRS-UHFFFAOYSA-N
XLogP9.27
TPSA132.39 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds13
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500753.26
LogP ≤ 59.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [2-[4-chloro-5-(phenoxymethylamino)-3-phenylpyrazol-1-yl]-5-[2-[2-(2,4-dimethylphenoxy)propanoylamino]phenyl]-1H-imidazol-4-yl] benzoate?
The IUPAC name of [2-[4-chloro-5-(phenoxymethylamino)-3-phenylpyrazol-1-yl]-5-[2-[2-(2,4-dimethylphenoxy)propanoylamino]phenyl]-1H-imidazol-4-yl] benzoate (CID 22095121) is [2-[4-chloro-5-(phenoxymethylamino)-3-phenylpyrazol-1-yl]-5-[2-[2-(2,4-dimethylphenoxy)propanoylamino]phenyl]-1H-imidazol-4-yl] benzoate.
What is the SMILES notation for [2-[4-chloro-5-(phenoxymethylamino)-3-phenylpyrazol-1-yl]-5-[2-[2-(2,4-dimethylphenoxy)propanoylamino]phenyl]-1H-imidazol-4-yl] benzoate?
The canonical SMILES for [2-[4-chloro-5-(phenoxymethylamino)-3-phenylpyrazol-1-yl]-5-[2-[2-(2,4-dimethylphenoxy)propanoylamino]phenyl]-1H-imidazol-4-yl] benzoate is Cc1ccc(OC(C)C(=O)Nc2ccccc2-c2[nH]c(-n3nc(-c4ccccc4)c(Cl)c3NCOc3ccccc3)nc2OC(=O)c2ccccc2)c(C)c1.
What is the InChIKey of [2-[4-chloro-5-(phenoxymethylamino)-3-phenylpyrazol-1-yl]-5-[2-[2-(2,4-dimethylphenoxy)propanoylamino]phenyl]-1H-imidazol-4-yl] benzoate?
The InChIKey is WAPABJRPGJPCRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H37ClN6O5/c1-27-23-24-35(28(2)25-27)54-29(3)40(51)46-34-22-14-13-21-33(34)38-41(55-42(52)31-17-9-5-10-18-31)48-43(47-38)50-39(45-26-53-32-19-11-6-12-20-32)36(44)37(49-50)30-15-7-4-8-16-30/h4-25,29,45H,26H2,1-3H3,(H,46,51)(H,47,48).
What are the key properties of [2-[4-chloro-5-(phenoxymethylamino)-3-phenylpyrazol-1-yl]-5-[2-[2-(2,4-dimethylphenoxy)propanoylamino]phenyl]-1H-imidazol-4-yl] benzoate?
[2-[4-chloro-5-(phenoxymethylamino)-3-phenylpyrazol-1-yl]-5-[2-[2-(2,4-dimethylphenoxy)propanoylamino]phenyl]-1H-imidazol-4-yl] benzoate has a molecular weight of 753.26 g/mol, XLogP of 9.27, 13 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[4-chloro-5-(phenoxymethylamino)-3-phenylpyrazol-1-yl]-5-[2-[2-(2,4-dimethylphenoxy)propanoylamino]phenyl]-1H-imidazol-4-yl] benzoate is sourced from PubChem (CID 22095121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).