methyl 3-[(1,3-diphenylpyrazole-5-carbonyl)amino]-4-methylbenzoate

C25H21N3O3 — CID 7920471

IUPACmethyl 3-[(1,3-diphenylpyrazole-5-carbonyl)amino]-4-methylbenzoate
SMILESCOC(=O)c1ccc(C)c(NC(=O)c2cc(-c3ccccc3)nn2-c2ccccc2)c1
InChIInChI=1S/C25H21N3O3/c1-17-13-14-19(25(30)31-2)15-21(17)26-24(29)23-16-22(18-9-5-3-6-10-18)27-28(23)20-11-7-4-8-12-20/h3-16H,1-2H3,(H,26,29)
InChIKeyPECCQHFIVRNNKJ-UHFFFAOYSA-N
MW411.46 g/mol
LogP4.89
Rot. Bonds5

About methyl 3-[(1,3-diphenylpyrazole-5-carbonyl)amino]-4-methylbenzoate

methyl 3-[(1,3-diphenylpyrazole-5-carbonyl)amino]-4-methylbenzoate (PubChem CID 7920471) has the molecular formula C25H21N3O3 and a molecular weight of 411.46 g/mol. Its IUPAC name is methyl 3-[(1,3-diphenylpyrazole-5-carbonyl)amino]-4-methylbenzoate.

Molecular Properties

Compound Namemethyl 3-[(1,3-diphenylpyrazole-5-carbonyl)amino]-4-methylbenzoate
PubChem CID7920471
Molecular FormulaC25H21N3O3
Molecular Weight411.46 g/mol
Exact Mass411.16
IUPAC Namemethyl 3-[(1,3-diphenylpyrazole-5-carbonyl)amino]-4-methylbenzoate
SMILESCOC(=O)c1ccc(C)c(NC(=O)c2cc(-c3ccccc3)nn2-c2ccccc2)c1
InChIInChI=1S/C25H21N3O3/c1-17-13-14-19(25(30)31-2)15-21(17)26-24(29)23-16-22(18-9-5-3-6-10-18)27-28(23)20-11-7-4-8-12-20/h3-16H,1-2H3,(H,26,29)
InChIKeyPECCQHFIVRNNKJ-UHFFFAOYSA-N
XLogP4.89
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.46
LogP ≤ 54.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[(1,3-diphenylpyrazole-5-carbonyl)amino]-4-methylbenzoate?
The IUPAC name of methyl 3-[(1,3-diphenylpyrazole-5-carbonyl)amino]-4-methylbenzoate (CID 7920471) is methyl 3-[(1,3-diphenylpyrazole-5-carbonyl)amino]-4-methylbenzoate.
What is the SMILES notation for methyl 3-[(1,3-diphenylpyrazole-5-carbonyl)amino]-4-methylbenzoate?
The canonical SMILES for methyl 3-[(1,3-diphenylpyrazole-5-carbonyl)amino]-4-methylbenzoate is COC(=O)c1ccc(C)c(NC(=O)c2cc(-c3ccccc3)nn2-c2ccccc2)c1.
What is the InChIKey of methyl 3-[(1,3-diphenylpyrazole-5-carbonyl)amino]-4-methylbenzoate?
The InChIKey is PECCQHFIVRNNKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21N3O3/c1-17-13-14-19(25(30)31-2)15-21(17)26-24(29)23-16-22(18-9-5-3-6-10-18)27-28(23)20-11-7-4-8-12-20/h3-16H,1-2H3,(H,26,29).
What are the key properties of methyl 3-[(1,3-diphenylpyrazole-5-carbonyl)amino]-4-methylbenzoate?
methyl 3-[(1,3-diphenylpyrazole-5-carbonyl)amino]-4-methylbenzoate has a molecular weight of 411.46 g/mol, XLogP of 4.89, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(1,3-diphenylpyrazole-5-carbonyl)amino]-4-methylbenzoate is sourced from PubChem (CID 7920471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).