ethyl 3-[(5-methyl-3-propan-2-yl-1H-pyrazole-4-carbonyl)amino]benzoate

C17H21N3O3 — CID 75470319

IUPACethyl 3-[(5-methyl-3-propan-2-yl-1H-pyrazole-4-carbonyl)amino]benzoate
SMILESCCOC(=O)c1cccc(NC(=O)c2c(C(C)C)n[nH]c2C)c1
InChIInChI=1S/C17H21N3O3/c1-5-23-17(22)12-7-6-8-13(9-12)18-16(21)14-11(4)19-20-15(14)10(2)3/h6-10H,5H2,1-4H3,(H,18,21)(H,19,20)
InChIKeyMBZLXWWFLFVGHK-UHFFFAOYSA-N
MW315.37 g/mol
LogP3.27
Rot. Bonds5

About ethyl 3-[(5-methyl-3-propan-2-yl-1H-pyrazole-4-carbonyl)amino]benzoate

ethyl 3-[(5-methyl-3-propan-2-yl-1H-pyrazole-4-carbonyl)amino]benzoate (PubChem CID 75470319) has the molecular formula C17H21N3O3 and a molecular weight of 315.37 g/mol. Its IUPAC name is ethyl 3-[(5-methyl-3-propan-2-yl-1H-pyrazole-4-carbonyl)amino]benzoate.

Molecular Properties

Compound Nameethyl 3-[(5-methyl-3-propan-2-yl-1H-pyrazole-4-carbonyl)amino]benzoate
PubChem CID75470319
Molecular FormulaC17H21N3O3
Molecular Weight315.37 g/mol
Exact Mass315.16
IUPAC Nameethyl 3-[(5-methyl-3-propan-2-yl-1H-pyrazole-4-carbonyl)amino]benzoate
SMILESCCOC(=O)c1cccc(NC(=O)c2c(C(C)C)n[nH]c2C)c1
InChIInChI=1S/C17H21N3O3/c1-5-23-17(22)12-7-6-8-13(9-12)18-16(21)14-11(4)19-20-15(14)10(2)3/h6-10H,5H2,1-4H3,(H,18,21)(H,19,20)
InChIKeyMBZLXWWFLFVGHK-UHFFFAOYSA-N
XLogP3.27
TPSA84.08 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.37
LogP ≤ 53.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

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ethyl 3-[[4-(diethylamino)benzoyl]amino]benzoate
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Frequently Asked Questions

What is the IUPAC name of ethyl 3-[(5-methyl-3-propan-2-yl-1H-pyrazole-4-carbonyl)amino]benzoate?
The IUPAC name of ethyl 3-[(5-methyl-3-propan-2-yl-1H-pyrazole-4-carbonyl)amino]benzoate (CID 75470319) is ethyl 3-[(5-methyl-3-propan-2-yl-1H-pyrazole-4-carbonyl)amino]benzoate.
What is the SMILES notation for ethyl 3-[(5-methyl-3-propan-2-yl-1H-pyrazole-4-carbonyl)amino]benzoate?
The canonical SMILES for ethyl 3-[(5-methyl-3-propan-2-yl-1H-pyrazole-4-carbonyl)amino]benzoate is CCOC(=O)c1cccc(NC(=O)c2c(C(C)C)n[nH]c2C)c1.
What is the InChIKey of ethyl 3-[(5-methyl-3-propan-2-yl-1H-pyrazole-4-carbonyl)amino]benzoate?
The InChIKey is MBZLXWWFLFVGHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N3O3/c1-5-23-17(22)12-7-6-8-13(9-12)18-16(21)14-11(4)19-20-15(14)10(2)3/h6-10H,5H2,1-4H3,(H,18,21)(H,19,20).
What are the key properties of ethyl 3-[(5-methyl-3-propan-2-yl-1H-pyrazole-4-carbonyl)amino]benzoate?
ethyl 3-[(5-methyl-3-propan-2-yl-1H-pyrazole-4-carbonyl)amino]benzoate has a molecular weight of 315.37 g/mol, XLogP of 3.27, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[(5-methyl-3-propan-2-yl-1H-pyrazole-4-carbonyl)amino]benzoate is sourced from PubChem (CID 75470319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).