methyl 4-[[(1-methylpyrazol-3-yl)methylamino]methyl]benzoate

C14H17N3O2 — CID 25248692

IUPACmethyl 4-[[(1-methylpyrazol-3-yl)methylamino]methyl]benzoate
SMILESCOC(=O)c1ccc(CNCc2ccn(C)n2)cc1
InChIInChI=1S/C14H17N3O2/c1-17-8-7-13(16-17)10-15-9-11-3-5-12(6-4-11)14(18)19-2/h3-8,15H,9-10H2,1-2H3
InChIKeyHZXLOKAWBQHMMQ-UHFFFAOYSA-N
MW259.31 g/mol
LogP1.50
Rot. Bonds5

About methyl 4-[[(1-methylpyrazol-3-yl)methylamino]methyl]benzoate

methyl 4-[[(1-methylpyrazol-3-yl)methylamino]methyl]benzoate (PubChem CID 25248692) has the molecular formula C14H17N3O2 and a molecular weight of 259.31 g/mol. Its IUPAC name is methyl 4-[[(1-methylpyrazol-3-yl)methylamino]methyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[[(1-methylpyrazol-3-yl)methylamino]methyl]benzoate
PubChem CID25248692
Molecular FormulaC14H17N3O2
Molecular Weight259.31 g/mol
Exact Mass259.13
IUPAC Namemethyl 4-[[(1-methylpyrazol-3-yl)methylamino]methyl]benzoate
SMILESCOC(=O)c1ccc(CNCc2ccn(C)n2)cc1
InChIInChI=1S/C14H17N3O2/c1-17-8-7-13(16-17)10-15-9-11-3-5-12(6-4-11)14(18)19-2/h3-8,15H,9-10H2,1-2H3
InChIKeyHZXLOKAWBQHMMQ-UHFFFAOYSA-N
XLogP1.50
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.31
LogP ≤ 51.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-((3,5-Dimethyl-1H-pyrazol-1-yl)methyl)benzoic acid
CID 615212
methyl 2-{[(1-ethyl-1H-pyrazol-4-yl)carbonyl]amino}benzoate
CID 831891
4-(1H-pyrazol-1-ylmethyl)benzoic acid
CID 6484268
Methyl 4-[(4-bromo-3,5-dimethyl-1H-pyrazol-1-yl)methyl]benzoate
CID 627975
4-[(2-Ethyl-2H-pyrazole-3-carbonyl)-amino]-benzoic acid isopropyl ester
CID 841888
methyl 2-{[(1-methyl-1H-pyrazol-5-yl)carbonyl]amino}benzoate
CID 6466448
methyl 4-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]benzenecarboxylate
CID 1485771
Methyl 4-(4-(3-(pyridin-2-yl)-1H-pyrazol-4-yl)pyridin-2-yl)benzoate
CID 11508699
Ethyl 2-(1-methylpyrazol-3-yl)pyridine-4-carboxylate
CID 156770112
Methyl 4-((4-nitro-1H-pyrazol-1-yl)methyl)benzoate
CID 621410
methyl 3-{[(1-methyl-1H-pyrazol-4-yl)carbonyl]amino}benzoate
CID 1223950
methyl 2-{[(4-bromo-1-ethyl-1H-pyrazol-3-yl)carbonyl]amino}benzoate
CID 994072

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[(1-methylpyrazol-3-yl)methylamino]methyl]benzoate?
The IUPAC name of methyl 4-[[(1-methylpyrazol-3-yl)methylamino]methyl]benzoate (CID 25248692) is methyl 4-[[(1-methylpyrazol-3-yl)methylamino]methyl]benzoate.
What is the SMILES notation for methyl 4-[[(1-methylpyrazol-3-yl)methylamino]methyl]benzoate?
The canonical SMILES for methyl 4-[[(1-methylpyrazol-3-yl)methylamino]methyl]benzoate is COC(=O)c1ccc(CNCc2ccn(C)n2)cc1.
What is the InChIKey of methyl 4-[[(1-methylpyrazol-3-yl)methylamino]methyl]benzoate?
The InChIKey is HZXLOKAWBQHMMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N3O2/c1-17-8-7-13(16-17)10-15-9-11-3-5-12(6-4-11)14(18)19-2/h3-8,15H,9-10H2,1-2H3.
What are the key properties of methyl 4-[[(1-methylpyrazol-3-yl)methylamino]methyl]benzoate?
methyl 4-[[(1-methylpyrazol-3-yl)methylamino]methyl]benzoate has a molecular weight of 259.31 g/mol, XLogP of 1.50, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[(1-methylpyrazol-3-yl)methylamino]methyl]benzoate is sourced from PubChem (CID 25248692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).