[4-[(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)diazenyl]phenyl] pentanoate

C21H22N4O3 — CID 135597731

IUPAC[4-[(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)diazenyl]phenyl] pentanoate
SMILESCCCCC(=O)Oc1ccc(/N=N/c2c(C)[nH]n(-c3ccccc3)c2=O)cc1
InChIInChI=1S/C21H22N4O3/c1-3-4-10-19(26)28-18-13-11-16(12-14-18)22-23-20-15(2)24-25(21(20)27)17-8-6-5-7-9-17/h5-9,11-14,24H,3-4,10H2,1-2H3/b23-22+
InChIKeyZZGPQQXCLPMBFJ-GHVJWSGMSA-N
MW378.43 g/mol
LogP4.99
Rot. Bonds7

About [4-[(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)diazenyl]phenyl] pentanoate

[4-[(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)diazenyl]phenyl] pentanoate (PubChem CID 135597731) has the molecular formula C21H22N4O3 and a molecular weight of 378.43 g/mol. Its IUPAC name is [4-[(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)diazenyl]phenyl] pentanoate.

Molecular Properties

Compound Name[4-[(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)diazenyl]phenyl] pentanoate
PubChem CID135597731
Molecular FormulaC21H22N4O3
Molecular Weight378.43 g/mol
Exact Mass378.17
IUPAC Name[4-[(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)diazenyl]phenyl] pentanoate
SMILESCCCCC(=O)Oc1ccc(/N=N/c2c(C)[nH]n(-c3ccccc3)c2=O)cc1
InChIInChI=1S/C21H22N4O3/c1-3-4-10-19(26)28-18-13-11-16(12-14-18)22-23-20-15(2)24-25(21(20)27)17-8-6-5-7-9-17/h5-9,11-14,24H,3-4,10H2,1-2H3/b23-22+
InChIKeyZZGPQQXCLPMBFJ-GHVJWSGMSA-N
XLogP4.99
TPSA88.81 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.43
LogP ≤ 54.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

4-[(4-ethylphenyl)diazenyl]-5-methyl-2-phenyl-1H-pyrazol-3-one
CID 135604011
4-[(4-hydroxyphenyl)diazenyl]-5-methyl-2-phenyl-1H-pyrazol-3-one
CID 811786
[4-[[4-[(4-morpholin-4-ylphenyl)diazenyl]phenyl]diazenyl]phenyl] pentanoate
CID 134216719
(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)iminourea
CID 137309994
ethyl 4-[(3-oxo-2,5-diphenyl-1H-pyrazol-4-yl)diazenyl]benzoate
CID 3109345
[4-[(2-fluorophenyl)diazenyl]phenyl] octadecanoate
CID 101384376
bis[4-[(4-decoxyphenyl)diazenyl]phenyl] tridecanedioate
CID 132525733
[4-[(4-ethoxyphenyl)diazenyl]phenyl] nonanoate
CID 71364904
[4-[(4-ethoxyphenyl)diazenyl]phenyl] tetradecanoate
CID 71414309
[4-[[4-(trifluoromethyl)phenyl]diazenyl]phenyl] octanoate
CID 102169469
prop-2-enyl 2-[(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)diazenyl]benzoate
CID 135719014
[4-[(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methylideneamino]phenyl] (E)-3-(4-decoxyphenyl)prop-2-enoate
CID 136808016

Frequently Asked Questions

What is the IUPAC name of [4-[(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)diazenyl]phenyl] pentanoate?
The IUPAC name of [4-[(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)diazenyl]phenyl] pentanoate (CID 135597731) is [4-[(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)diazenyl]phenyl] pentanoate.
What is the SMILES notation for [4-[(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)diazenyl]phenyl] pentanoate?
The canonical SMILES for [4-[(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)diazenyl]phenyl] pentanoate is CCCCC(=O)Oc1ccc(/N=N/c2c(C)[nH]n(-c3ccccc3)c2=O)cc1.
What is the InChIKey of [4-[(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)diazenyl]phenyl] pentanoate?
The InChIKey is ZZGPQQXCLPMBFJ-GHVJWSGMSA-N. The full InChI is InChI=1S/C21H22N4O3/c1-3-4-10-19(26)28-18-13-11-16(12-14-18)22-23-20-15(2)24-25(21(20)27)17-8-6-5-7-9-17/h5-9,11-14,24H,3-4,10H2,1-2H3/b23-22+.
What are the key properties of [4-[(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)diazenyl]phenyl] pentanoate?
[4-[(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)diazenyl]phenyl] pentanoate has a molecular weight of 378.43 g/mol, XLogP of 4.99, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)diazenyl]phenyl] pentanoate is sourced from PubChem (CID 135597731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).