[2,6-dimethyl-4-[(1-phenylpyrazol-3-yl)amino]phenyl] 2-aminoacetate;hydrochloride

C19H21ClN4O2 — CID 19927901

IUPAC[2,6-dimethyl-4-[(1-phenylpyrazol-3-yl)amino]phenyl] 2-aminoacetate;hydrochloride
SMILESCc1cc(Nc2ccn(-c3ccccc3)n2)cc(C)c1OC(=O)CN.Cl
InChIInChI=1S/C19H20N4O2.ClH/c1-13-10-15(11-14(2)19(13)25-18(24)12-20)21-17-8-9-23(22-17)16-6-4-3-5-7-16;/h3-11H,12,20H2,1-2H3,(H,21,22);1H
InChIKeyQTYHULWMIYCJIG-UHFFFAOYSA-N
MW372.86 g/mol
LogP3.52
Rot. Bonds5

About [2,6-dimethyl-4-[(1-phenylpyrazol-3-yl)amino]phenyl] 2-aminoacetate;hydrochloride

[2,6-dimethyl-4-[(1-phenylpyrazol-3-yl)amino]phenyl] 2-aminoacetate;hydrochloride (PubChem CID 19927901) has the molecular formula C19H21ClN4O2 and a molecular weight of 372.86 g/mol. Its IUPAC name is [2,6-dimethyl-4-[(1-phenylpyrazol-3-yl)amino]phenyl] 2-aminoacetate;hydrochloride.

Molecular Properties

Compound Name[2,6-dimethyl-4-[(1-phenylpyrazol-3-yl)amino]phenyl] 2-aminoacetate;hydrochloride
PubChem CID19927901
Molecular FormulaC19H21ClN4O2
Molecular Weight372.86 g/mol
Exact Mass372.14
IUPAC Name[2,6-dimethyl-4-[(1-phenylpyrazol-3-yl)amino]phenyl] 2-aminoacetate;hydrochloride
SMILESCc1cc(Nc2ccn(-c3ccccc3)n2)cc(C)c1OC(=O)CN.Cl
InChIInChI=1S/C19H20N4O2.ClH/c1-13-10-15(11-14(2)19(13)25-18(24)12-20)21-17-8-9-23(22-17)16-6-4-3-5-7-16;/h3-11H,12,20H2,1-2H3,(H,21,22);1H
InChIKeyQTYHULWMIYCJIG-UHFFFAOYSA-N
XLogP3.52
TPSA82.17 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.86
LogP ≤ 53.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [2,6-dimethyl-4-[(1-phenylpyrazol-3-yl)amino]phenyl] 2-aminoacetate;hydrochloride?
The IUPAC name of [2,6-dimethyl-4-[(1-phenylpyrazol-3-yl)amino]phenyl] 2-aminoacetate;hydrochloride (CID 19927901) is [2,6-dimethyl-4-[(1-phenylpyrazol-3-yl)amino]phenyl] 2-aminoacetate;hydrochloride.
What is the SMILES notation for [2,6-dimethyl-4-[(1-phenylpyrazol-3-yl)amino]phenyl] 2-aminoacetate;hydrochloride?
The canonical SMILES for [2,6-dimethyl-4-[(1-phenylpyrazol-3-yl)amino]phenyl] 2-aminoacetate;hydrochloride is Cc1cc(Nc2ccn(-c3ccccc3)n2)cc(C)c1OC(=O)CN.Cl.
What is the InChIKey of [2,6-dimethyl-4-[(1-phenylpyrazol-3-yl)amino]phenyl] 2-aminoacetate;hydrochloride?
The InChIKey is QTYHULWMIYCJIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N4O2.ClH/c1-13-10-15(11-14(2)19(13)25-18(24)12-20)21-17-8-9-23(22-17)16-6-4-3-5-7-16;/h3-11H,12,20H2,1-2H3,(H,21,22);1H.
What are the key properties of [2,6-dimethyl-4-[(1-phenylpyrazol-3-yl)amino]phenyl] 2-aminoacetate;hydrochloride?
[2,6-dimethyl-4-[(1-phenylpyrazol-3-yl)amino]phenyl] 2-aminoacetate;hydrochloride has a molecular weight of 372.86 g/mol, XLogP of 3.52, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2,6-dimethyl-4-[(1-phenylpyrazol-3-yl)amino]phenyl] 2-aminoacetate;hydrochloride is sourced from PubChem (CID 19927901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).