methyl 3-amino-1-(naphthalen-1-ylmethyl)pyrazole-4-carboxylate

C16H15N3O2 — CID 122171697

IUPACmethyl 3-amino-1-(naphthalen-1-ylmethyl)pyrazole-4-carboxylate
SMILESCOC(=O)c1cn(Cc2cccc3ccccc23)nc1N
InChIInChI=1S/C16H15N3O2/c1-21-16(20)14-10-19(18-15(14)17)9-12-7-4-6-11-5-2-3-8-13(11)12/h2-8,10H,9H2,1H3,(H2,17,18)
InChIKeyPTFBJCXMXWQKTG-UHFFFAOYSA-N
MW281.32 g/mol
LogP2.45
Rot. Bonds3

About methyl 3-amino-1-(naphthalen-1-ylmethyl)pyrazole-4-carboxylate

methyl 3-amino-1-(naphthalen-1-ylmethyl)pyrazole-4-carboxylate (PubChem CID 122171697) has the molecular formula C16H15N3O2 and a molecular weight of 281.32 g/mol. Its IUPAC name is methyl 3-amino-1-(naphthalen-1-ylmethyl)pyrazole-4-carboxylate.

Molecular Properties

Compound Namemethyl 3-amino-1-(naphthalen-1-ylmethyl)pyrazole-4-carboxylate
PubChem CID122171697
Molecular FormulaC16H15N3O2
Molecular Weight281.32 g/mol
Exact Mass281.12
IUPAC Namemethyl 3-amino-1-(naphthalen-1-ylmethyl)pyrazole-4-carboxylate
SMILESCOC(=O)c1cn(Cc2cccc3ccccc23)nc1N
InChIInChI=1S/C16H15N3O2/c1-21-16(20)14-10-19(18-15(14)17)9-12-7-4-6-11-5-2-3-8-13(11)12/h2-8,10H,9H2,1H3,(H2,17,18)
InChIKeyPTFBJCXMXWQKTG-UHFFFAOYSA-N
XLogP2.45
TPSA70.14 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.32
LogP ≤ 52.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze methyl 3-amino-1-(naphthalen-1-ylmethyl)pyrazole-4-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-amino-1-(naphthalen-1-ylmethyl)pyrazole-3-carboxamide
CID 107345141
methyl naphthalene-1-carboxylate;dihydrochloride
CID 141115110
N-[1-(naphthalen-1-ylmethyl)pyrazol-3-yl]acetamide
CID 19398605
methyl 1-aminonaphthalene-2-carboxylate
CID 18006268
methyl 4-amino-1-[(2-chlorophenyl)methyl]pyrazole-3-carboxylate
CID 107344600
sodium;hydride;methyl naphthalene-1-carboxylate
CID 173423630
methyl 2-[[4-(naphthalen-1-ylcarbamothioylamino)pyrazol-1-yl]methyl]benzoate
CID 19344638
methyl 2-(2-naphthalen-1-ylacetyl)oxybenzoate
CID 8764296
methyl 4-amino-1-[(2,3-difluorophenyl)methyl]pyrazole-3-carboxylate
CID 107344693
methyl 2-benzylindazole-4-carboxylate
CID 90133630
methyl 2-amino-6-[(4-chloro-3-methylpyrazol-1-yl)methyl]benzoate
CID 104825017
methyl 2-(naphthalen-1-ylmethyliminomethyl)benzoate
CID 134113150

Frequently Asked Questions

What is the IUPAC name of methyl 3-amino-1-(naphthalen-1-ylmethyl)pyrazole-4-carboxylate?
The IUPAC name of methyl 3-amino-1-(naphthalen-1-ylmethyl)pyrazole-4-carboxylate (CID 122171697) is methyl 3-amino-1-(naphthalen-1-ylmethyl)pyrazole-4-carboxylate.
What is the SMILES notation for methyl 3-amino-1-(naphthalen-1-ylmethyl)pyrazole-4-carboxylate?
The canonical SMILES for methyl 3-amino-1-(naphthalen-1-ylmethyl)pyrazole-4-carboxylate is COC(=O)c1cn(Cc2cccc3ccccc23)nc1N.
What is the InChIKey of methyl 3-amino-1-(naphthalen-1-ylmethyl)pyrazole-4-carboxylate?
The InChIKey is PTFBJCXMXWQKTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15N3O2/c1-21-16(20)14-10-19(18-15(14)17)9-12-7-4-6-11-5-2-3-8-13(11)12/h2-8,10H,9H2,1H3,(H2,17,18).
What are the key properties of methyl 3-amino-1-(naphthalen-1-ylmethyl)pyrazole-4-carboxylate?
methyl 3-amino-1-(naphthalen-1-ylmethyl)pyrazole-4-carboxylate has a molecular weight of 281.32 g/mol, XLogP of 2.45, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-amino-1-(naphthalen-1-ylmethyl)pyrazole-4-carboxylate is sourced from PubChem (CID 122171697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).