dimethyl 3-[1-[(2-methylpropan-2-yl)oxycarbonyl]indazol-5-yl]-1-phenylpyrazole-4,5-dicarboxylate

C25H24N4O6 — CID 169389977

IUPACdimethyl 3-[1-[(2-methylpropan-2-yl)oxycarbonyl]indazol-5-yl]-1-phenylpyrazole-4,5-dicarboxylate
SMILESCOC(=O)c1c(-c2ccc3c(cnn3C(=O)OC(C)(C)C)c2)nn(-c2ccccc2)c1C(=O)OC
InChIInChI=1S/C25H24N4O6/c1-25(2,3)35-24(32)29-18-12-11-15(13-16(18)14-26-29)20-19(22(30)33-4)21(23(31)34-5)28(27-20)17-9-7-6-8-10-17/h6-14H,1-5H3
InChIKeyWHUWONHTFLZFBF-UHFFFAOYSA-N
MW476.49 g/mol
LogP4.25
Rot. Bonds4

About dimethyl 3-[1-[(2-methylpropan-2-yl)oxycarbonyl]indazol-5-yl]-1-phenylpyrazole-4,5-dicarboxylate

dimethyl 3-[1-[(2-methylpropan-2-yl)oxycarbonyl]indazol-5-yl]-1-phenylpyrazole-4,5-dicarboxylate (PubChem CID 169389977) has the molecular formula C25H24N4O6 and a molecular weight of 476.49 g/mol. Its IUPAC name is dimethyl 3-[1-[(2-methylpropan-2-yl)oxycarbonyl]indazol-5-yl]-1-phenylpyrazole-4,5-dicarboxylate.

Molecular Properties

Compound Namedimethyl 3-[1-[(2-methylpropan-2-yl)oxycarbonyl]indazol-5-yl]-1-phenylpyrazole-4,5-dicarboxylate
PubChem CID169389977
Molecular FormulaC25H24N4O6
Molecular Weight476.49 g/mol
Exact Mass476.17
IUPAC Namedimethyl 3-[1-[(2-methylpropan-2-yl)oxycarbonyl]indazol-5-yl]-1-phenylpyrazole-4,5-dicarboxylate
SMILESCOC(=O)c1c(-c2ccc3c(cnn3C(=O)OC(C)(C)C)c2)nn(-c2ccccc2)c1C(=O)OC
InChIInChI=1S/C25H24N4O6/c1-25(2,3)35-24(32)29-18-12-11-15(13-16(18)14-26-29)20-19(22(30)33-4)21(23(31)34-5)28(27-20)17-9-7-6-8-10-17/h6-14H,1-5H3
InChIKeyWHUWONHTFLZFBF-UHFFFAOYSA-N
XLogP4.25
TPSA114.54 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.49
LogP ≤ 54.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

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Related Compounds

dimethyl 3-(4-tert-butyl-3-hydroxyphenyl)-1-phenylpyrazole-4,5-dicarboxylate
CID 169389616
dimethyl 3-(4-methoxy-3-phenylphenyl)-1-phenylpyrazole-4,5-dicarboxylate
CID 169389686
dimethyl 3-[4-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]oxymethyl]phenyl]-1-phenylpyrazole-4,5-dicarboxylate
CID 169389982
dimethyl 3-[3-methoxy-4-(trifluoromethyl)phenyl]-1-phenylpyrazole-4,5-dicarboxylate
CID 169388920
dimethyl 1-phenyl-3-(3-pyrrol-1-ylphenyl)pyrazole-4,5-dicarboxylate
CID 169389848
dimethyl 3-[4-(3,4-dichlorophenyl)phenyl]-1-phenylpyrazole-4,5-dicarboxylate
CID 169389872
dimethyl 3-(3-carbamoyl-4-hydroxyphenyl)-1-phenylpyrazole-4,5-dicarboxylate
CID 169389662
dimethyl 3-[4-(2-hydroxyphenyl)phenyl]-1-phenylpyrazole-4,5-dicarboxylate
CID 169388581
dimethyl 3-[3-(1,1,2,2,3,3,3-heptafluoropropyl)-4-(trifluoromethyl)phenyl]-1-phenylpyrazole-4,5-dicarboxylate
CID 169389720
dimethyl 3-[2-hydroxy-5-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]-1-phenylpyrazole-4,5-dicarboxylate
CID 169389506
dimethyl 3-[4-(difluoromethyl)phenyl]-1-phenylpyrazole-4,5-dicarboxylate
CID 169390044
dimethyl 3-(4-acetyloxyphenyl)-1-phenylpyrazole-4,5-dicarboxylate
CID 169387423

Frequently Asked Questions

What is the IUPAC name of dimethyl 3-[1-[(2-methylpropan-2-yl)oxycarbonyl]indazol-5-yl]-1-phenylpyrazole-4,5-dicarboxylate?
The IUPAC name of dimethyl 3-[1-[(2-methylpropan-2-yl)oxycarbonyl]indazol-5-yl]-1-phenylpyrazole-4,5-dicarboxylate (CID 169389977) is dimethyl 3-[1-[(2-methylpropan-2-yl)oxycarbonyl]indazol-5-yl]-1-phenylpyrazole-4,5-dicarboxylate.
What is the SMILES notation for dimethyl 3-[1-[(2-methylpropan-2-yl)oxycarbonyl]indazol-5-yl]-1-phenylpyrazole-4,5-dicarboxylate?
The canonical SMILES for dimethyl 3-[1-[(2-methylpropan-2-yl)oxycarbonyl]indazol-5-yl]-1-phenylpyrazole-4,5-dicarboxylate is COC(=O)c1c(-c2ccc3c(cnn3C(=O)OC(C)(C)C)c2)nn(-c2ccccc2)c1C(=O)OC.
What is the InChIKey of dimethyl 3-[1-[(2-methylpropan-2-yl)oxycarbonyl]indazol-5-yl]-1-phenylpyrazole-4,5-dicarboxylate?
The InChIKey is WHUWONHTFLZFBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24N4O6/c1-25(2,3)35-24(32)29-18-12-11-15(13-16(18)14-26-29)20-19(22(30)33-4)21(23(31)34-5)28(27-20)17-9-7-6-8-10-17/h6-14H,1-5H3.
What are the key properties of dimethyl 3-[1-[(2-methylpropan-2-yl)oxycarbonyl]indazol-5-yl]-1-phenylpyrazole-4,5-dicarboxylate?
dimethyl 3-[1-[(2-methylpropan-2-yl)oxycarbonyl]indazol-5-yl]-1-phenylpyrazole-4,5-dicarboxylate has a molecular weight of 476.49 g/mol, XLogP of 4.25, 4 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 3-[1-[(2-methylpropan-2-yl)oxycarbonyl]indazol-5-yl]-1-phenylpyrazole-4,5-dicarboxylate is sourced from PubChem (CID 169389977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).