butyl-[2-[2-(2-ethylphenyl)-3-oxo-5-propyl-1H-pyrazol-4-yl]-2-oxoethyl]azanium

C20H30N3O2+ — CID 7417542

IUPACbutyl-[2-[2-(2-ethylphenyl)-3-oxo-5-propyl-1H-pyrazol-4-yl]-2-oxoethyl]azanium
SMILESCCCC[NH2+]CC(=O)c1c(CCC)[nH]n(-c2ccccc2CC)c1=O
InChIInChI=1S/C20H29N3O2/c1-4-7-13-21-14-18(24)19-16(10-5-2)22-23(20(19)25)17-12-9-8-11-15(17)6-3/h8-9,11-12,21-22H,4-7,10,13-14H2,1-3H3/p+1
InChIKeyRLYCVBOFFWIDEE-UHFFFAOYSA-O
MW344.48 g/mol
LogP2.23
Rot. Bonds10

About butyl-[2-[2-(2-ethylphenyl)-3-oxo-5-propyl-1H-pyrazol-4-yl]-2-oxoethyl]azanium

butyl-[2-[2-(2-ethylphenyl)-3-oxo-5-propyl-1H-pyrazol-4-yl]-2-oxoethyl]azanium (PubChem CID 7417542) has the molecular formula C20H30N3O2+ and a molecular weight of 344.48 g/mol. Its IUPAC name is butyl-[2-[2-(2-ethylphenyl)-3-oxo-5-propyl-1H-pyrazol-4-yl]-2-oxoethyl]azanium.

Molecular Properties

Compound Namebutyl-[2-[2-(2-ethylphenyl)-3-oxo-5-propyl-1H-pyrazol-4-yl]-2-oxoethyl]azanium
PubChem CID7417542
Molecular FormulaC20H30N3O2+
Molecular Weight344.48 g/mol
Exact Mass344.23
IUPAC Namebutyl-[2-[2-(2-ethylphenyl)-3-oxo-5-propyl-1H-pyrazol-4-yl]-2-oxoethyl]azanium
SMILESCCCC[NH2+]CC(=O)c1c(CCC)[nH]n(-c2ccccc2CC)c1=O
InChIInChI=1S/C20H29N3O2/c1-4-7-13-21-14-18(24)19-16(10-5-2)22-23(20(19)25)17-12-9-8-11-15(17)6-3/h8-9,11-12,21-22H,4-7,10,13-14H2,1-3H3/p+1
InChIKeyRLYCVBOFFWIDEE-UHFFFAOYSA-O
XLogP2.23
TPSA71.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.48
LogP ≤ 52.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[2-[5-ethyl-2-(2-ethylphenyl)-3-oxo-1H-pyrazol-4-yl]-2-oxoethyl]-2-phenyl-N-propylbutanamide
CID 3975889
butyl-[2-(2,2-diphenylhydrazinyl)-2-oxoethyl]azanium
CID 2407829
4-tert-butyl-N-[2-[2-(2-ethylphenyl)-3-oxo-5-phenyl-1H-pyrazol-4-yl]-2-oxoethyl]-N-propylbenzamide
CID 3984894
4-(aminomethyl)-5-ethyl-2-(2-hydroxyphenyl)-1H-pyrazol-3-one
CID 117123558
N-[(E)-1-(3-oxo-2-phenyl-5-propyl-1H-pyrazol-4-yl)ethylideneamino]pyridine-4-carboxamide
CID 135727924
N,4-dibutyl-N-[2-[2-(2-methylphenyl)-3-oxo-5-phenyl-1H-pyrazol-4-yl]-2-oxoethyl]benzamide
CID 5022659
4-[C-methyl-N-(3-morpholin-4-ylpropyl)carbonimidoyl]-2-phenyl-5-propyl-1H-pyrazol-3-one
CID 135727887
N-[(E)-1-(3-oxo-2-phenyl-5-propyl-1H-pyrazol-4-yl)ethylideneamino]thiophene-2-carboxamide
CID 135727912
4-[N-(2-ethoxyphenyl)-C-methylcarbonimidoyl]-2-(4-methoxyphenyl)-5-propyl-1H-pyrazol-3-one
CID 135624632
4-[N-[2-(2-methoxyphenoxy)ethyl]-C-methylcarbonimidoyl]-2-(4-methoxyphenyl)-5-propyl-1H-pyrazol-3-one
CID 135727959
N-[1-(3-oxo-2-phenyl-5-propyl-1H-pyrazol-4-yl)ethylideneamino]pyridine-3-carboxamide
CID 137025164
2-(4-methoxyphenyl)-4-[[2-(4-methoxyphenyl)-3-oxo-5-propyl-1H-pyrazol-4-yl]-phenylmethyl]-5-propyl-1H-pyrazol-3-one
CID 134695279

Frequently Asked Questions

What is the IUPAC name of butyl-[2-[2-(2-ethylphenyl)-3-oxo-5-propyl-1H-pyrazol-4-yl]-2-oxoethyl]azanium?
The IUPAC name of butyl-[2-[2-(2-ethylphenyl)-3-oxo-5-propyl-1H-pyrazol-4-yl]-2-oxoethyl]azanium (CID 7417542) is butyl-[2-[2-(2-ethylphenyl)-3-oxo-5-propyl-1H-pyrazol-4-yl]-2-oxoethyl]azanium.
What is the SMILES notation for butyl-[2-[2-(2-ethylphenyl)-3-oxo-5-propyl-1H-pyrazol-4-yl]-2-oxoethyl]azanium?
The canonical SMILES for butyl-[2-[2-(2-ethylphenyl)-3-oxo-5-propyl-1H-pyrazol-4-yl]-2-oxoethyl]azanium is CCCC[NH2+]CC(=O)c1c(CCC)[nH]n(-c2ccccc2CC)c1=O.
What is the InChIKey of butyl-[2-[2-(2-ethylphenyl)-3-oxo-5-propyl-1H-pyrazol-4-yl]-2-oxoethyl]azanium?
The InChIKey is RLYCVBOFFWIDEE-UHFFFAOYSA-O. The full InChI is InChI=1S/C20H29N3O2/c1-4-7-13-21-14-18(24)19-16(10-5-2)22-23(20(19)25)17-12-9-8-11-15(17)6-3/h8-9,11-12,21-22H,4-7,10,13-14H2,1-3H3/p+1.
What are the key properties of butyl-[2-[2-(2-ethylphenyl)-3-oxo-5-propyl-1H-pyrazol-4-yl]-2-oxoethyl]azanium?
butyl-[2-[2-(2-ethylphenyl)-3-oxo-5-propyl-1H-pyrazol-4-yl]-2-oxoethyl]azanium has a molecular weight of 344.48 g/mol, XLogP of 2.23, 10 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for butyl-[2-[2-(2-ethylphenyl)-3-oxo-5-propyl-1H-pyrazol-4-yl]-2-oxoethyl]azanium is sourced from PubChem (CID 7417542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).