methyl 3-[[(1-methyl-5-propan-2-ylpyrazole-3-carbonyl)amino]methyl]benzoate

C17H21N3O3 — CID 71920649

IUPACmethyl 3-[[(1-methyl-5-propan-2-ylpyrazole-3-carbonyl)amino]methyl]benzoate
SMILESCOC(=O)c1cccc(CNC(=O)c2cc(C(C)C)n(C)n2)c1
InChIInChI=1S/C17H21N3O3/c1-11(2)15-9-14(19-20(15)3)16(21)18-10-12-6-5-7-13(8-12)17(22)23-4/h5-9,11H,10H2,1-4H3,(H,18,21)
InChIKeyBTCVALDFCMACJJ-UHFFFAOYSA-N
MW315.37 g/mol
LogP2.26
Rot. Bonds5

About methyl 3-[[(1-methyl-5-propan-2-ylpyrazole-3-carbonyl)amino]methyl]benzoate

methyl 3-[[(1-methyl-5-propan-2-ylpyrazole-3-carbonyl)amino]methyl]benzoate (PubChem CID 71920649) has the molecular formula C17H21N3O3 and a molecular weight of 315.37 g/mol. Its IUPAC name is methyl 3-[[(1-methyl-5-propan-2-ylpyrazole-3-carbonyl)amino]methyl]benzoate.

Molecular Properties

Compound Namemethyl 3-[[(1-methyl-5-propan-2-ylpyrazole-3-carbonyl)amino]methyl]benzoate
PubChem CID71920649
Molecular FormulaC17H21N3O3
Molecular Weight315.37 g/mol
Exact Mass315.16
IUPAC Namemethyl 3-[[(1-methyl-5-propan-2-ylpyrazole-3-carbonyl)amino]methyl]benzoate
SMILESCOC(=O)c1cccc(CNC(=O)c2cc(C(C)C)n(C)n2)c1
InChIInChI=1S/C17H21N3O3/c1-11(2)15-9-14(19-20(15)3)16(21)18-10-12-6-5-7-13(8-12)17(22)23-4/h5-9,11H,10H2,1-4H3,(H,18,21)
InChIKeyBTCVALDFCMACJJ-UHFFFAOYSA-N
XLogP2.26
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.37
LogP ≤ 52.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze methyl 3-[[(1-methyl-5-propan-2-ylpyrazole-3-carbonyl)amino]methyl]benzoate 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 3-[[(1-methyl-5-propan-2-ylpyrazole-3-carbonyl)amino]methyl]benzoate?
The IUPAC name of methyl 3-[[(1-methyl-5-propan-2-ylpyrazole-3-carbonyl)amino]methyl]benzoate (CID 71920649) is methyl 3-[[(1-methyl-5-propan-2-ylpyrazole-3-carbonyl)amino]methyl]benzoate.
What is the SMILES notation for methyl 3-[[(1-methyl-5-propan-2-ylpyrazole-3-carbonyl)amino]methyl]benzoate?
The canonical SMILES for methyl 3-[[(1-methyl-5-propan-2-ylpyrazole-3-carbonyl)amino]methyl]benzoate is COC(=O)c1cccc(CNC(=O)c2cc(C(C)C)n(C)n2)c1.
What is the InChIKey of methyl 3-[[(1-methyl-5-propan-2-ylpyrazole-3-carbonyl)amino]methyl]benzoate?
The InChIKey is BTCVALDFCMACJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N3O3/c1-11(2)15-9-14(19-20(15)3)16(21)18-10-12-6-5-7-13(8-12)17(22)23-4/h5-9,11H,10H2,1-4H3,(H,18,21).
What are the key properties of methyl 3-[[(1-methyl-5-propan-2-ylpyrazole-3-carbonyl)amino]methyl]benzoate?
methyl 3-[[(1-methyl-5-propan-2-ylpyrazole-3-carbonyl)amino]methyl]benzoate has a molecular weight of 315.37 g/mol, XLogP of 2.26, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[(1-methyl-5-propan-2-ylpyrazole-3-carbonyl)amino]methyl]benzoate is sourced from PubChem (CID 71920649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).