ethyl 1-[2-[4-(methylamino)butanoylamino]phenyl]pyrazole-3-carboxylate;hydrochloride

C17H23ClN4O3 — CID 119779887

IUPACethyl 1-[2-[4-(methylamino)butanoylamino]phenyl]pyrazole-3-carboxylate;hydrochloride
SMILESCCOC(=O)c1ccn(-c2ccccc2NC(=O)CCCNC)n1.Cl
InChIInChI=1S/C17H22N4O3.ClH/c1-3-24-17(23)14-10-12-21(20-14)15-8-5-4-7-13(15)19-16(22)9-6-11-18-2;/h4-5,7-8,10,12,18H,3,6,9,11H2,1-2H3,(H,19,22);1H
InChIKeyLXLXZOKRKYKDIR-UHFFFAOYSA-N
MW366.85 g/mol
LogP2.41
Rot. Bonds8

About ethyl 1-[2-[4-(methylamino)butanoylamino]phenyl]pyrazole-3-carboxylate;hydrochloride

ethyl 1-[2-[4-(methylamino)butanoylamino]phenyl]pyrazole-3-carboxylate;hydrochloride (PubChem CID 119779887) has the molecular formula C17H23ClN4O3 and a molecular weight of 366.85 g/mol. Its IUPAC name is ethyl 1-[2-[4-(methylamino)butanoylamino]phenyl]pyrazole-3-carboxylate;hydrochloride.

Molecular Properties

Compound Nameethyl 1-[2-[4-(methylamino)butanoylamino]phenyl]pyrazole-3-carboxylate;hydrochloride
PubChem CID119779887
Molecular FormulaC17H23ClN4O3
Molecular Weight366.85 g/mol
Exact Mass366.15
IUPAC Nameethyl 1-[2-[4-(methylamino)butanoylamino]phenyl]pyrazole-3-carboxylate;hydrochloride
SMILESCCOC(=O)c1ccn(-c2ccccc2NC(=O)CCCNC)n1.Cl
InChIInChI=1S/C17H22N4O3.ClH/c1-3-24-17(23)14-10-12-21(20-14)15-8-5-4-7-13(15)19-16(22)9-6-11-18-2;/h4-5,7-8,10,12,18H,3,6,9,11H2,1-2H3,(H,19,22);1H
InChIKeyLXLXZOKRKYKDIR-UHFFFAOYSA-N
XLogP2.41
TPSA85.25 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.85
LogP ≤ 52.41
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

ethyl 1-[2-[[2-(8-azabicyclo[3.2.1]octan-3-yl)acetyl]amino]phenyl]pyrazole-3-carboxylate;hydrochloride
CID 119779895
1-[2-(hexanoylamino)phenyl]pyrazole-3-carboxylic acid
CID 119206620
ethyl 1-[2-(furan-2-carbonylamino)phenyl]pyrazole-3-carboxylate
CID 56783751
ethyl 1-[2-[(3-aminocyclopentanecarbonyl)amino]phenyl]pyrazole-3-carboxylate;hydrochloride
CID 119779889
1-[2-(butanoylamino)phenyl]pyrazole-3-carboxylic acid
CID 167950435
1-[2-(6-acetamidohexanoylamino)phenyl]pyrazole-3-carboxylic acid
CID 119206691
N-[2-(4-hydroxypiperidin-1-yl)phenyl]-4-(methylamino)butanamide;dihydrochloride
CID 119859796
4-amino-N-[2-(3-methylpyrazol-1-yl)phenyl]pentanamide;hydrochloride
CID 120563814
1-[2-[(2-butoxyacetyl)amino]phenyl]pyrazole-3-carboxylic acid
CID 119206655
4-(methylamino)-N-(2-methylphenyl)butanamide;hydrochloride
CID 119670453
N-[2-(4-ethylpiperazin-1-yl)phenyl]-4-(methylamino)butanamide;trihydrochloride
CID 119901029
1-[2-[3-(2,2-dimethylpropanoylamino)propanoylamino]phenyl]pyrazole-3-carboxylic acid
CID 119206710

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[2-[4-(methylamino)butanoylamino]phenyl]pyrazole-3-carboxylate;hydrochloride?
The IUPAC name of ethyl 1-[2-[4-(methylamino)butanoylamino]phenyl]pyrazole-3-carboxylate;hydrochloride (CID 119779887) is ethyl 1-[2-[4-(methylamino)butanoylamino]phenyl]pyrazole-3-carboxylate;hydrochloride.
What is the SMILES notation for ethyl 1-[2-[4-(methylamino)butanoylamino]phenyl]pyrazole-3-carboxylate;hydrochloride?
The canonical SMILES for ethyl 1-[2-[4-(methylamino)butanoylamino]phenyl]pyrazole-3-carboxylate;hydrochloride is CCOC(=O)c1ccn(-c2ccccc2NC(=O)CCCNC)n1.Cl.
What is the InChIKey of ethyl 1-[2-[4-(methylamino)butanoylamino]phenyl]pyrazole-3-carboxylate;hydrochloride?
The InChIKey is LXLXZOKRKYKDIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N4O3.ClH/c1-3-24-17(23)14-10-12-21(20-14)15-8-5-4-7-13(15)19-16(22)9-6-11-18-2;/h4-5,7-8,10,12,18H,3,6,9,11H2,1-2H3,(H,19,22);1H.
What are the key properties of ethyl 1-[2-[4-(methylamino)butanoylamino]phenyl]pyrazole-3-carboxylate;hydrochloride?
ethyl 1-[2-[4-(methylamino)butanoylamino]phenyl]pyrazole-3-carboxylate;hydrochloride has a molecular weight of 366.85 g/mol, XLogP of 2.41, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[2-[4-(methylamino)butanoylamino]phenyl]pyrazole-3-carboxylate;hydrochloride is sourced from PubChem (CID 119779887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).