ethane;methyl 4-[3-[3-[5-(4-methoxycarbonylphenyl)-1H-pyrazol-3-yl]phenyl]-1H-pyrazol-5-yl]benzoate

C30H28N4O4 — CID 144790688

IUPACethane;methyl 4-[3-[3-[5-(4-methoxycarbonylphenyl)-1H-pyrazol-3-yl]phenyl]-1H-pyrazol-5-yl]benzoate
SMILESCC.COC(=O)c1ccc(-c2cc(-c3cccc(-c4cc(-c5ccc(C(=O)OC)cc5)[nH]n4)c3)n[nH]2)cc1
InChIInChI=1S/C28H22N4O4.C2H6/c1-35-27(33)19-10-6-17(7-11-19)23-15-25(31-29-23)21-4-3-5-22(14-21)26-16-24(30-32-26)18-8-12-20(13-9-18)28(34)36-2;1-2/h3-16H,1-2H3,(H,29,31)(H,30,32);1-2H3
InChIKeyCMWCQOXQIBYQQD-UHFFFAOYSA-N
MW508.58 g/mol
LogP6.40
Rot. Bonds6

About ethane;methyl 4-[3-[3-[5-(4-methoxycarbonylphenyl)-1H-pyrazol-3-yl]phenyl]-1H-pyrazol-5-yl]benzoate

ethane;methyl 4-[3-[3-[5-(4-methoxycarbonylphenyl)-1H-pyrazol-3-yl]phenyl]-1H-pyrazol-5-yl]benzoate (PubChem CID 144790688) has the molecular formula C30H28N4O4 and a molecular weight of 508.58 g/mol. Its IUPAC name is ethane;methyl 4-[3-[3-[5-(4-methoxycarbonylphenyl)-1H-pyrazol-3-yl]phenyl]-1H-pyrazol-5-yl]benzoate.

Molecular Properties

Compound Nameethane;methyl 4-[3-[3-[5-(4-methoxycarbonylphenyl)-1H-pyrazol-3-yl]phenyl]-1H-pyrazol-5-yl]benzoate
PubChem CID144790688
Molecular FormulaC30H28N4O4
Molecular Weight508.58 g/mol
Exact Mass508.21
IUPAC Nameethane;methyl 4-[3-[3-[5-(4-methoxycarbonylphenyl)-1H-pyrazol-3-yl]phenyl]-1H-pyrazol-5-yl]benzoate
SMILESCC.COC(=O)c1ccc(-c2cc(-c3cccc(-c4cc(-c5ccc(C(=O)OC)cc5)[nH]n4)c3)n[nH]2)cc1
InChIInChI=1S/C28H22N4O4.C2H6/c1-35-27(33)19-10-6-17(7-11-19)23-15-25(31-29-23)21-4-3-5-22(14-21)26-16-24(30-32-26)18-8-12-20(13-9-18)28(34)36-2;1-2/h3-16H,1-2H3,(H,29,31)(H,30,32);1-2H3
InChIKeyCMWCQOXQIBYQQD-UHFFFAOYSA-N
XLogP6.40
TPSA109.96 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.58
LogP ≤ 56.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-[4-[3-[3-[5-(4-acetamidophenyl)-1H-pyrazol-3-yl]phenyl]-1H-pyrazol-5-yl]phenyl]acetamide
CID 118529604
methyl 4-(5-methyl-1H-pyrazol-3-yl)benzoate
CID 21023715
1-[4-(3-phenyl-1H-pyrazol-5-yl)phenyl]ethanone
CID 155037922
3-[3-(5-phenyl-1H-pyrazol-3-yl)phenyl]benzoic acid
CID 118577360
methyl 2-phenylazulene-6-carboxylate
CID 23257786
3-[5-(3,4-dimethoxyphenyl)-1H-pyrazol-3-yl]benzoic acid
CID 141357527
5-(4-methylsulfonylphenyl)-3-[3-[5-(4-methylsulfonylphenyl)-1H-pyrazol-3-yl]phenyl]-1H-pyrazole
CID 118529599
dimethyl 5-(4-methoxycarbonylphenyl)benzene-1,3-dicarboxylate
CID 118103022
6-(3-methoxycarbonylphenyl)pyridine-3-carboxylic acid
CID 53223675
methyl 3-(3-bromophenyl)-1H-pyrazole-5-carboxylate
CID 45496305
iron;methyl 4-(4-methoxycarbonylphenyl)benzoate
CID 159353152
N-[(1R)-1-(4-bromophenyl)ethyl]-4-[3-(3-methoxyphenyl)-1H-pyrazol-5-yl]benzamide
CID 92773087

Frequently Asked Questions

What is the IUPAC name of ethane;methyl 4-[3-[3-[5-(4-methoxycarbonylphenyl)-1H-pyrazol-3-yl]phenyl]-1H-pyrazol-5-yl]benzoate?
The IUPAC name of ethane;methyl 4-[3-[3-[5-(4-methoxycarbonylphenyl)-1H-pyrazol-3-yl]phenyl]-1H-pyrazol-5-yl]benzoate (CID 144790688) is ethane;methyl 4-[3-[3-[5-(4-methoxycarbonylphenyl)-1H-pyrazol-3-yl]phenyl]-1H-pyrazol-5-yl]benzoate.
What is the SMILES notation for ethane;methyl 4-[3-[3-[5-(4-methoxycarbonylphenyl)-1H-pyrazol-3-yl]phenyl]-1H-pyrazol-5-yl]benzoate?
The canonical SMILES for ethane;methyl 4-[3-[3-[5-(4-methoxycarbonylphenyl)-1H-pyrazol-3-yl]phenyl]-1H-pyrazol-5-yl]benzoate is CC.COC(=O)c1ccc(-c2cc(-c3cccc(-c4cc(-c5ccc(C(=O)OC)cc5)[nH]n4)c3)n[nH]2)cc1.
What is the InChIKey of ethane;methyl 4-[3-[3-[5-(4-methoxycarbonylphenyl)-1H-pyrazol-3-yl]phenyl]-1H-pyrazol-5-yl]benzoate?
The InChIKey is CMWCQOXQIBYQQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H22N4O4.C2H6/c1-35-27(33)19-10-6-17(7-11-19)23-15-25(31-29-23)21-4-3-5-22(14-21)26-16-24(30-32-26)18-8-12-20(13-9-18)28(34)36-2;1-2/h3-16H,1-2H3,(H,29,31)(H,30,32);1-2H3.
What are the key properties of ethane;methyl 4-[3-[3-[5-(4-methoxycarbonylphenyl)-1H-pyrazol-3-yl]phenyl]-1H-pyrazol-5-yl]benzoate?
ethane;methyl 4-[3-[3-[5-(4-methoxycarbonylphenyl)-1H-pyrazol-3-yl]phenyl]-1H-pyrazol-5-yl]benzoate has a molecular weight of 508.58 g/mol, XLogP of 6.40, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;methyl 4-[3-[3-[5-(4-methoxycarbonylphenyl)-1H-pyrazol-3-yl]phenyl]-1H-pyrazol-5-yl]benzoate is sourced from PubChem (CID 144790688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).