bis[2-methyl-1-[3-(4-phenyl-3-phenylmethoxyphenyl)-1-pyridin-2-ylpyrazol-5-yl]propan-2-yl] carbonate

C63H56N6O5 — CID 142706703

IUPACbis[2-methyl-1-[3-(4-phenyl-3-phenylmethoxyphenyl)-1-pyridin-2-ylpyrazol-5-yl]propan-2-yl] carbonate
SMILESCC(C)(Cc1cc(-c2ccc(-c3ccccc3)c(OCc3ccccc3)c2)nn1-c1ccccn1)OC(=O)OC(C)(C)Cc1cc(-c2ccc(-c3ccccc3)c(OCc3ccccc3)c2)nn1-c1ccccn1
InChIInChI=1S/C63H56N6O5/c1-62(2,41-51-39-55(66-68(51)59-29-17-19-35-64-59)49-31-33-53(47-25-13-7-14-26-47)57(37-49)71-43-45-21-9-5-10-22-45)73-61(70)74-63(3,4)42-52-40-56(67-69(52)60-30-18-20-36-65-60)50-32-34-54(48-27-15-8-16-28-48)58(38-50)72-44-46-23-11-6-12-24-46/h5-40H,41-44H2,1-4H3
InChIKeyOPOGOZYTMVIEBI-UHFFFAOYSA-N
MW977.18 g/mol
LogP14.17
Rot. Bonds18

About bis[2-methyl-1-[3-(4-phenyl-3-phenylmethoxyphenyl)-1-pyridin-2-ylpyrazol-5-yl]propan-2-yl] carbonate

bis[2-methyl-1-[3-(4-phenyl-3-phenylmethoxyphenyl)-1-pyridin-2-ylpyrazol-5-yl]propan-2-yl] carbonate (PubChem CID 142706703) has the molecular formula C63H56N6O5 and a molecular weight of 977.18 g/mol. Its IUPAC name is bis[2-methyl-1-[3-(4-phenyl-3-phenylmethoxyphenyl)-1-pyridin-2-ylpyrazol-5-yl]propan-2-yl] carbonate.

Molecular Properties

Compound Namebis[2-methyl-1-[3-(4-phenyl-3-phenylmethoxyphenyl)-1-pyridin-2-ylpyrazol-5-yl]propan-2-yl] carbonate
PubChem CID142706703
Molecular FormulaC63H56N6O5
Molecular Weight977.18 g/mol
Exact Mass976.43
IUPAC Namebis[2-methyl-1-[3-(4-phenyl-3-phenylmethoxyphenyl)-1-pyridin-2-ylpyrazol-5-yl]propan-2-yl] carbonate
SMILESCC(C)(Cc1cc(-c2ccc(-c3ccccc3)c(OCc3ccccc3)c2)nn1-c1ccccn1)OC(=O)OC(C)(C)Cc1cc(-c2ccc(-c3ccccc3)c(OCc3ccccc3)c2)nn1-c1ccccn1
InChIInChI=1S/C63H56N6O5/c1-62(2,41-51-39-55(66-68(51)59-29-17-19-35-64-59)49-31-33-53(47-25-13-7-14-26-47)57(37-49)71-43-45-21-9-5-10-22-45)73-61(70)74-63(3,4)42-52-40-56(67-69(52)60-30-18-20-36-65-60)50-32-34-54(48-27-15-8-16-28-48)58(38-50)72-44-46-23-11-6-12-24-46/h5-40H,41-44H2,1-4H3
InChIKeyOPOGOZYTMVIEBI-UHFFFAOYSA-N
XLogP14.17
TPSA115.41 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds18
Heavy Atoms74
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500977.18
LogP ≤ 514.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

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Related Compounds

2-[3-(4-bromophenyl)-1-pyridin-2-ylpyrazol-5-yl]acetic acid
CID 138593461
4-[2-(methoxymethoxy)-4-phenylphenyl]benzoic acid
CID 10616703
1-[4-(methoxymethoxy)phenyl]-4-(4-methylphenyl)-2-phenylmethoxybenzene
CID 118944139
2-[3-(2-phenylmethoxynaphthalen-1-yl)pyrazol-1-yl]pyridine
CID 15956875
methanol;2-phenylmethoxybicyclo[3.1.0]hexa-1,3,5-triene
CID 174530188
5-(5-phenylmethoxy-2-pyridinyl)-1-pyridin-2-ylpyrazole-3-carboxylic acid
CID 141118128
2,4-diethoxy-1-(4-phenylmethoxyphenyl)benzene
CID 54039072
ethyl 5-(5-phenylmethoxy-2-pyridinyl)-1-pyridin-2-ylpyrazole-3-carboxylate
CID 23143493
2-methyl-2-(2-oxo-3-phenylmethoxy-1-pyridinyl)propanoic acid
CID 82143396
3-phenylmethoxy-5-pyridin-2-ylpyridin-2-amine
CID 21110977
4-phenyl-3-(4-pyridin-2-ylpiperazin-1-yl)benzoic acid
CID 126635426
3-[(5-methyl-2-pyridin-2-ylpyrazole-3-carbonyl)amino]-2-oxo-4-phenylbutanoic acid
CID 153386087

Frequently Asked Questions

What is the IUPAC name of bis[2-methyl-1-[3-(4-phenyl-3-phenylmethoxyphenyl)-1-pyridin-2-ylpyrazol-5-yl]propan-2-yl] carbonate?
The IUPAC name of bis[2-methyl-1-[3-(4-phenyl-3-phenylmethoxyphenyl)-1-pyridin-2-ylpyrazol-5-yl]propan-2-yl] carbonate (CID 142706703) is bis[2-methyl-1-[3-(4-phenyl-3-phenylmethoxyphenyl)-1-pyridin-2-ylpyrazol-5-yl]propan-2-yl] carbonate.
What is the SMILES notation for bis[2-methyl-1-[3-(4-phenyl-3-phenylmethoxyphenyl)-1-pyridin-2-ylpyrazol-5-yl]propan-2-yl] carbonate?
The canonical SMILES for bis[2-methyl-1-[3-(4-phenyl-3-phenylmethoxyphenyl)-1-pyridin-2-ylpyrazol-5-yl]propan-2-yl] carbonate is CC(C)(Cc1cc(-c2ccc(-c3ccccc3)c(OCc3ccccc3)c2)nn1-c1ccccn1)OC(=O)OC(C)(C)Cc1cc(-c2ccc(-c3ccccc3)c(OCc3ccccc3)c2)nn1-c1ccccn1.
What is the InChIKey of bis[2-methyl-1-[3-(4-phenyl-3-phenylmethoxyphenyl)-1-pyridin-2-ylpyrazol-5-yl]propan-2-yl] carbonate?
The InChIKey is OPOGOZYTMVIEBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C63H56N6O5/c1-62(2,41-51-39-55(66-68(51)59-29-17-19-35-64-59)49-31-33-53(47-25-13-7-14-26-47)57(37-49)71-43-45-21-9-5-10-22-45)73-61(70)74-63(3,4)42-52-40-56(67-69(52)60-30-18-20-36-65-60)50-32-34-54(48-27-15-8-16-28-48)58(38-50)72-44-46-23-11-6-12-24-46/h5-40H,41-44H2,1-4H3.
What are the key properties of bis[2-methyl-1-[3-(4-phenyl-3-phenylmethoxyphenyl)-1-pyridin-2-ylpyrazol-5-yl]propan-2-yl] carbonate?
bis[2-methyl-1-[3-(4-phenyl-3-phenylmethoxyphenyl)-1-pyridin-2-ylpyrazol-5-yl]propan-2-yl] carbonate has a molecular weight of 977.18 g/mol, XLogP of 14.17, 18 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for bis[2-methyl-1-[3-(4-phenyl-3-phenylmethoxyphenyl)-1-pyridin-2-ylpyrazol-5-yl]propan-2-yl] carbonate is sourced from PubChem (CID 142706703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).