butyl 2-[3-[3-[5-(2-butoxycarbonylphenyl)-1H-pyrazol-3-yl]phenyl]-1H-pyrazol-5-yl]benzoate

C34H34N4O4 — CID 118529595

IUPACbutyl 2-[3-[3-[5-(2-butoxycarbonylphenyl)-1H-pyrazol-3-yl]phenyl]-1H-pyrazol-5-yl]benzoate
SMILESCCCCOC(=O)c1ccccc1-c1cc(-c2cccc(-c3cc(-c4ccccc4C(=O)OCCCC)[nH]n3)c2)n[nH]1
InChIInChI=1S/C34H34N4O4/c1-3-5-18-41-33(39)27-16-9-7-14-25(27)31-21-29(35-37-31)23-12-11-13-24(20-23)30-22-32(38-36-30)26-15-8-10-17-28(26)34(40)42-19-6-4-2/h7-17,20-22H,3-6,18-19H2,1-2H3,(H,35,37)(H,36,38)
InChIKeyVHAFRXZHZSFEOY-UHFFFAOYSA-N
MW562.67 g/mol
LogP7.71
Rot. Bonds12

About butyl 2-[3-[3-[5-(2-butoxycarbonylphenyl)-1H-pyrazol-3-yl]phenyl]-1H-pyrazol-5-yl]benzoate

butyl 2-[3-[3-[5-(2-butoxycarbonylphenyl)-1H-pyrazol-3-yl]phenyl]-1H-pyrazol-5-yl]benzoate (PubChem CID 118529595) has the molecular formula C34H34N4O4 and a molecular weight of 562.67 g/mol. Its IUPAC name is butyl 2-[3-[3-[5-(2-butoxycarbonylphenyl)-1H-pyrazol-3-yl]phenyl]-1H-pyrazol-5-yl]benzoate.

Molecular Properties

Compound Namebutyl 2-[3-[3-[5-(2-butoxycarbonylphenyl)-1H-pyrazol-3-yl]phenyl]-1H-pyrazol-5-yl]benzoate
PubChem CID118529595
Molecular FormulaC34H34N4O4
Molecular Weight562.67 g/mol
Exact Mass562.26
IUPAC Namebutyl 2-[3-[3-[5-(2-butoxycarbonylphenyl)-1H-pyrazol-3-yl]phenyl]-1H-pyrazol-5-yl]benzoate
SMILESCCCCOC(=O)c1ccccc1-c1cc(-c2cccc(-c3cc(-c4ccccc4C(=O)OCCCC)[nH]n3)c2)n[nH]1
InChIInChI=1S/C34H34N4O4/c1-3-5-18-41-33(39)27-16-9-7-14-25(27)31-21-29(35-37-31)23-12-11-13-24(20-23)30-22-32(38-36-30)26-15-8-10-17-28(26)34(40)42-19-6-4-2/h7-17,20-22H,3-6,18-19H2,1-2H3,(H,35,37)(H,36,38)
InChIKeyVHAFRXZHZSFEOY-UHFFFAOYSA-N
XLogP7.71
TPSA109.96 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500562.67
LogP ≤ 57.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

butyl 2-[5-[3-[2-(2-butoxycarbonylphenyl)-1H-imidazol-5-yl]phenyl]-1H-imidazol-2-yl]benzoate
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CID 69286308
dibutyl benzene-1,2-dicarboxylate
CID 69108201
benzene;dibutyl benzene-1,2-dicarboxylate
CID 19818080
butyl 2-[4-(bromomethyl)phenyl]benzoate
CID 68720181
5-(2-ethylphenyl)-3-[3-[5-(2-ethylphenyl)-1H-pyrazol-3-yl]phenyl]-1H-pyrazole
CID 118529548
sodium 2-butoxycarbonylphenolate
CID 101317857
nonyl 2-(4-methylphenyl)benzoate
CID 90306403
sodium;dibutyl benzene-1,2-dicarboxylate;hydride
CID 174330340
butyl 2-(5-phenyl-1,3-oxazol-2-yl)benzoate
CID 22764943
butyl 9,10-dioxoanthracene-1-carboxylate
CID 18098381
dioctyl 3-(2-phenylphenyl)benzene-1,2-dicarboxylate
CID 139981286

Frequently Asked Questions

What is the IUPAC name of butyl 2-[3-[3-[5-(2-butoxycarbonylphenyl)-1H-pyrazol-3-yl]phenyl]-1H-pyrazol-5-yl]benzoate?
The IUPAC name of butyl 2-[3-[3-[5-(2-butoxycarbonylphenyl)-1H-pyrazol-3-yl]phenyl]-1H-pyrazol-5-yl]benzoate (CID 118529595) is butyl 2-[3-[3-[5-(2-butoxycarbonylphenyl)-1H-pyrazol-3-yl]phenyl]-1H-pyrazol-5-yl]benzoate.
What is the SMILES notation for butyl 2-[3-[3-[5-(2-butoxycarbonylphenyl)-1H-pyrazol-3-yl]phenyl]-1H-pyrazol-5-yl]benzoate?
The canonical SMILES for butyl 2-[3-[3-[5-(2-butoxycarbonylphenyl)-1H-pyrazol-3-yl]phenyl]-1H-pyrazol-5-yl]benzoate is CCCCOC(=O)c1ccccc1-c1cc(-c2cccc(-c3cc(-c4ccccc4C(=O)OCCCC)[nH]n3)c2)n[nH]1.
What is the InChIKey of butyl 2-[3-[3-[5-(2-butoxycarbonylphenyl)-1H-pyrazol-3-yl]phenyl]-1H-pyrazol-5-yl]benzoate?
The InChIKey is VHAFRXZHZSFEOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H34N4O4/c1-3-5-18-41-33(39)27-16-9-7-14-25(27)31-21-29(35-37-31)23-12-11-13-24(20-23)30-22-32(38-36-30)26-15-8-10-17-28(26)34(40)42-19-6-4-2/h7-17,20-22H,3-6,18-19H2,1-2H3,(H,35,37)(H,36,38).
What are the key properties of butyl 2-[3-[3-[5-(2-butoxycarbonylphenyl)-1H-pyrazol-3-yl]phenyl]-1H-pyrazol-5-yl]benzoate?
butyl 2-[3-[3-[5-(2-butoxycarbonylphenyl)-1H-pyrazol-3-yl]phenyl]-1H-pyrazol-5-yl]benzoate has a molecular weight of 562.67 g/mol, XLogP of 7.71, 12 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 2-[3-[3-[5-(2-butoxycarbonylphenyl)-1H-pyrazol-3-yl]phenyl]-1H-pyrazol-5-yl]benzoate is sourced from PubChem (CID 118529595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).