methyl 3-[3-(3-amino-4-methylphenyl)-1H-pyrazol-5-yl]azetidine-1-carboxylate

C15H18N4O2 — CID 141430333

IUPACmethyl 3-[3-(3-amino-4-methylphenyl)-1H-pyrazol-5-yl]azetidine-1-carboxylate
SMILESCOC(=O)N1CC(c2cc(-c3ccc(C)c(N)c3)n[nH]2)C1
InChIInChI=1S/C15H18N4O2/c1-9-3-4-10(5-12(9)16)13-6-14(18-17-13)11-7-19(8-11)15(20)21-2/h3-6,11H,7-8,16H2,1-2H3,(H,17,18)
InChIKeyPKTATLRBGXDDLE-UHFFFAOYSA-N
MW286.34 g/mol
LogP2.13
Rot. Bonds2

About methyl 3-[3-(3-amino-4-methylphenyl)-1H-pyrazol-5-yl]azetidine-1-carboxylate

methyl 3-[3-(3-amino-4-methylphenyl)-1H-pyrazol-5-yl]azetidine-1-carboxylate (PubChem CID 141430333) has the molecular formula C15H18N4O2 and a molecular weight of 286.34 g/mol. Its IUPAC name is methyl 3-[3-(3-amino-4-methylphenyl)-1H-pyrazol-5-yl]azetidine-1-carboxylate.

Molecular Properties

Compound Namemethyl 3-[3-(3-amino-4-methylphenyl)-1H-pyrazol-5-yl]azetidine-1-carboxylate
PubChem CID141430333
Molecular FormulaC15H18N4O2
Molecular Weight286.34 g/mol
Exact Mass286.14
IUPAC Namemethyl 3-[3-(3-amino-4-methylphenyl)-1H-pyrazol-5-yl]azetidine-1-carboxylate
SMILESCOC(=O)N1CC(c2cc(-c3ccc(C)c(N)c3)n[nH]2)C1
InChIInChI=1S/C15H18N4O2/c1-9-3-4-10(5-12(9)16)13-6-14(18-17-13)11-7-19(8-11)15(20)21-2/h3-6,11H,7-8,16H2,1-2H3,(H,17,18)
InChIKeyPKTATLRBGXDDLE-UHFFFAOYSA-N
XLogP2.13
TPSA84.24 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.34
LogP ≤ 52.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[3-(3-amino-4-methylphenyl)-1H-pyrazol-5-yl]azetidine-1-carboxylate?
The IUPAC name of methyl 3-[3-(3-amino-4-methylphenyl)-1H-pyrazol-5-yl]azetidine-1-carboxylate (CID 141430333) is methyl 3-[3-(3-amino-4-methylphenyl)-1H-pyrazol-5-yl]azetidine-1-carboxylate.
What is the SMILES notation for methyl 3-[3-(3-amino-4-methylphenyl)-1H-pyrazol-5-yl]azetidine-1-carboxylate?
The canonical SMILES for methyl 3-[3-(3-amino-4-methylphenyl)-1H-pyrazol-5-yl]azetidine-1-carboxylate is COC(=O)N1CC(c2cc(-c3ccc(C)c(N)c3)n[nH]2)C1.
What is the InChIKey of methyl 3-[3-(3-amino-4-methylphenyl)-1H-pyrazol-5-yl]azetidine-1-carboxylate?
The InChIKey is PKTATLRBGXDDLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N4O2/c1-9-3-4-10(5-12(9)16)13-6-14(18-17-13)11-7-19(8-11)15(20)21-2/h3-6,11H,7-8,16H2,1-2H3,(H,17,18).
What are the key properties of methyl 3-[3-(3-amino-4-methylphenyl)-1H-pyrazol-5-yl]azetidine-1-carboxylate?
methyl 3-[3-(3-amino-4-methylphenyl)-1H-pyrazol-5-yl]azetidine-1-carboxylate has a molecular weight of 286.34 g/mol, XLogP of 2.13, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[3-(3-amino-4-methylphenyl)-1H-pyrazol-5-yl]azetidine-1-carboxylate is sourced from PubChem (CID 141430333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).