methyl 3-(3,5-dimethyl-1-phenylpyrazol-4-yl)-1H-pyrazole-5-carboxylate

C16H16N4O2 — CID 1263758

IUPACmethyl 3-(3,5-dimethyl-1-phenylpyrazol-4-yl)-1H-pyrazole-5-carboxylate
SMILESCOC(=O)c1cc(-c2c(C)nn(-c3ccccc3)c2C)n[nH]1
InChIInChI=1S/C16H16N4O2/c1-10-15(13-9-14(18-17-13)16(21)22-3)11(2)20(19-10)12-7-5-4-6-8-12/h4-9H,1-3H3,(H,17,18)
InChIKeyDVHMONYJXWOCEJ-UHFFFAOYSA-N
MW296.33 g/mol
LogP2.67
Rot. Bonds3

About methyl 3-(3,5-dimethyl-1-phenylpyrazol-4-yl)-1H-pyrazole-5-carboxylate

methyl 3-(3,5-dimethyl-1-phenylpyrazol-4-yl)-1H-pyrazole-5-carboxylate (PubChem CID 1263758) has the molecular formula C16H16N4O2 and a molecular weight of 296.33 g/mol. Its IUPAC name is methyl 3-(3,5-dimethyl-1-phenylpyrazol-4-yl)-1H-pyrazole-5-carboxylate.

Molecular Properties

Compound Namemethyl 3-(3,5-dimethyl-1-phenylpyrazol-4-yl)-1H-pyrazole-5-carboxylate
PubChem CID1263758
Molecular FormulaC16H16N4O2
Molecular Weight296.33 g/mol
Exact Mass296.13
IUPAC Namemethyl 3-(3,5-dimethyl-1-phenylpyrazol-4-yl)-1H-pyrazole-5-carboxylate
SMILESCOC(=O)c1cc(-c2c(C)nn(-c3ccccc3)c2C)n[nH]1
InChIInChI=1S/C16H16N4O2/c1-10-15(13-9-14(18-17-13)16(21)22-3)11(2)20(19-10)12-7-5-4-6-8-12/h4-9H,1-3H3,(H,17,18)
InChIKeyDVHMONYJXWOCEJ-UHFFFAOYSA-N
XLogP2.67
TPSA72.80 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.33
LogP ≤ 52.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 3-(3,5-dimethyl-1-phenylpyrazol-4-yl)-1H-pyrazole-5-carboxylate?
The IUPAC name of methyl 3-(3,5-dimethyl-1-phenylpyrazol-4-yl)-1H-pyrazole-5-carboxylate (CID 1263758) is methyl 3-(3,5-dimethyl-1-phenylpyrazol-4-yl)-1H-pyrazole-5-carboxylate.
What is the SMILES notation for methyl 3-(3,5-dimethyl-1-phenylpyrazol-4-yl)-1H-pyrazole-5-carboxylate?
The canonical SMILES for methyl 3-(3,5-dimethyl-1-phenylpyrazol-4-yl)-1H-pyrazole-5-carboxylate is COC(=O)c1cc(-c2c(C)nn(-c3ccccc3)c2C)n[nH]1.
What is the InChIKey of methyl 3-(3,5-dimethyl-1-phenylpyrazol-4-yl)-1H-pyrazole-5-carboxylate?
The InChIKey is DVHMONYJXWOCEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N4O2/c1-10-15(13-9-14(18-17-13)16(21)22-3)11(2)20(19-10)12-7-5-4-6-8-12/h4-9H,1-3H3,(H,17,18).
What are the key properties of methyl 3-(3,5-dimethyl-1-phenylpyrazol-4-yl)-1H-pyrazole-5-carboxylate?
methyl 3-(3,5-dimethyl-1-phenylpyrazol-4-yl)-1H-pyrazole-5-carboxylate has a molecular weight of 296.33 g/mol, XLogP of 2.67, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(3,5-dimethyl-1-phenylpyrazol-4-yl)-1H-pyrazole-5-carboxylate is sourced from PubChem (CID 1263758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).