methyl 2-[(1-phenylpyrazol-3-yl)methyl-propan-2-ylamino]acetate

C16H21N3O2 — CID 62303933

IUPACmethyl 2-[(1-phenylpyrazol-3-yl)methyl-propan-2-ylamino]acetate
SMILESCOC(=O)CN(Cc1ccn(-c2ccccc2)n1)C(C)C
InChIInChI=1S/C16H21N3O2/c1-13(2)18(12-16(20)21-3)11-14-9-10-19(17-14)15-7-5-4-6-8-15/h4-10,13H,11-12H2,1-3H3
InChIKeyGVCUZQPMOPAWHV-UHFFFAOYSA-N
MW287.36 g/mol
LogP2.26
Rot. Bonds6

About methyl 2-[(1-phenylpyrazol-3-yl)methyl-propan-2-ylamino]acetate

methyl 2-[(1-phenylpyrazol-3-yl)methyl-propan-2-ylamino]acetate (PubChem CID 62303933) has the molecular formula C16H21N3O2 and a molecular weight of 287.36 g/mol. Its IUPAC name is methyl 2-[(1-phenylpyrazol-3-yl)methyl-propan-2-ylamino]acetate.

Molecular Properties

Compound Namemethyl 2-[(1-phenylpyrazol-3-yl)methyl-propan-2-ylamino]acetate
PubChem CID62303933
Molecular FormulaC16H21N3O2
Molecular Weight287.36 g/mol
Exact Mass287.16
IUPAC Namemethyl 2-[(1-phenylpyrazol-3-yl)methyl-propan-2-ylamino]acetate
SMILESCOC(=O)CN(Cc1ccn(-c2ccccc2)n1)C(C)C
InChIInChI=1S/C16H21N3O2/c1-13(2)18(12-16(20)21-3)11-14-9-10-19(17-14)15-7-5-4-6-8-15/h4-10,13H,11-12H2,1-3H3
InChIKeyGVCUZQPMOPAWHV-UHFFFAOYSA-N
XLogP2.26
TPSA47.36 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.36
LogP ≤ 52.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze methyl 2-[(1-phenylpyrazol-3-yl)methyl-propan-2-ylamino]acetate with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(1-phenylpyrazol-3-yl)methyl-propan-2-ylamino]acetate?
The IUPAC name of methyl 2-[(1-phenylpyrazol-3-yl)methyl-propan-2-ylamino]acetate (CID 62303933) is methyl 2-[(1-phenylpyrazol-3-yl)methyl-propan-2-ylamino]acetate.
What is the SMILES notation for methyl 2-[(1-phenylpyrazol-3-yl)methyl-propan-2-ylamino]acetate?
The canonical SMILES for methyl 2-[(1-phenylpyrazol-3-yl)methyl-propan-2-ylamino]acetate is COC(=O)CN(Cc1ccn(-c2ccccc2)n1)C(C)C.
What is the InChIKey of methyl 2-[(1-phenylpyrazol-3-yl)methyl-propan-2-ylamino]acetate?
The InChIKey is GVCUZQPMOPAWHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3O2/c1-13(2)18(12-16(20)21-3)11-14-9-10-19(17-14)15-7-5-4-6-8-15/h4-10,13H,11-12H2,1-3H3.
What are the key properties of methyl 2-[(1-phenylpyrazol-3-yl)methyl-propan-2-ylamino]acetate?
methyl 2-[(1-phenylpyrazol-3-yl)methyl-propan-2-ylamino]acetate has a molecular weight of 287.36 g/mol, XLogP of 2.26, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(1-phenylpyrazol-3-yl)methyl-propan-2-ylamino]acetate is sourced from PubChem (CID 62303933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).