methyl 2-amino-3-[[4-[(2,6-difluorobenzoyl)amino]-1H-pyrazole-5-carbonyl]amino]benzoate

C19H15F2N5O4 — CID 59733315

IUPACmethyl 2-amino-3-[[4-[(2,6-difluorobenzoyl)amino]-1H-pyrazole-5-carbonyl]amino]benzoate
SMILESCOC(=O)c1cccc(NC(=O)c2[nH]ncc2NC(=O)c2c(F)cccc2F)c1N
InChIInChI=1S/C19H15F2N5O4/c1-30-19(29)9-4-2-7-12(15(9)22)24-18(28)16-13(8-23-26-16)25-17(27)14-10(20)5-3-6-11(14)21/h2-8H,22H2,1H3,(H,23,26)(H,24,28)(H,25,27)
InChIKeyITHZOMIBUXMIQC-UHFFFAOYSA-N
MW415.36 g/mol
LogP2.56
Rot. Bonds5

About methyl 2-amino-3-[[4-[(2,6-difluorobenzoyl)amino]-1H-pyrazole-5-carbonyl]amino]benzoate

methyl 2-amino-3-[[4-[(2,6-difluorobenzoyl)amino]-1H-pyrazole-5-carbonyl]amino]benzoate (PubChem CID 59733315) has the molecular formula C19H15F2N5O4 and a molecular weight of 415.36 g/mol. Its IUPAC name is methyl 2-amino-3-[[4-[(2,6-difluorobenzoyl)amino]-1H-pyrazole-5-carbonyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 2-amino-3-[[4-[(2,6-difluorobenzoyl)amino]-1H-pyrazole-5-carbonyl]amino]benzoate
PubChem CID59733315
Molecular FormulaC19H15F2N5O4
Molecular Weight415.36 g/mol
Exact Mass415.11
IUPAC Namemethyl 2-amino-3-[[4-[(2,6-difluorobenzoyl)amino]-1H-pyrazole-5-carbonyl]amino]benzoate
SMILESCOC(=O)c1cccc(NC(=O)c2[nH]ncc2NC(=O)c2c(F)cccc2F)c1N
InChIInChI=1S/C19H15F2N5O4/c1-30-19(29)9-4-2-7-12(15(9)22)24-18(28)16-13(8-23-26-16)25-17(27)14-10(20)5-3-6-11(14)21/h2-8H,22H2,1H3,(H,23,26)(H,24,28)(H,25,27)
InChIKeyITHZOMIBUXMIQC-UHFFFAOYSA-N
XLogP2.56
TPSA139.20 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.36
LogP ≤ 52.56
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 2-amino-3-[[4-[(2,6-difluorobenzoyl)amino]-1H-pyrazole-5-carbonyl]amino]benzoate?
The IUPAC name of methyl 2-amino-3-[[4-[(2,6-difluorobenzoyl)amino]-1H-pyrazole-5-carbonyl]amino]benzoate (CID 59733315) is methyl 2-amino-3-[[4-[(2,6-difluorobenzoyl)amino]-1H-pyrazole-5-carbonyl]amino]benzoate.
What is the SMILES notation for methyl 2-amino-3-[[4-[(2,6-difluorobenzoyl)amino]-1H-pyrazole-5-carbonyl]amino]benzoate?
The canonical SMILES for methyl 2-amino-3-[[4-[(2,6-difluorobenzoyl)amino]-1H-pyrazole-5-carbonyl]amino]benzoate is COC(=O)c1cccc(NC(=O)c2[nH]ncc2NC(=O)c2c(F)cccc2F)c1N.
What is the InChIKey of methyl 2-amino-3-[[4-[(2,6-difluorobenzoyl)amino]-1H-pyrazole-5-carbonyl]amino]benzoate?
The InChIKey is ITHZOMIBUXMIQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15F2N5O4/c1-30-19(29)9-4-2-7-12(15(9)22)24-18(28)16-13(8-23-26-16)25-17(27)14-10(20)5-3-6-11(14)21/h2-8H,22H2,1H3,(H,23,26)(H,24,28)(H,25,27).
What are the key properties of methyl 2-amino-3-[[4-[(2,6-difluorobenzoyl)amino]-1H-pyrazole-5-carbonyl]amino]benzoate?
methyl 2-amino-3-[[4-[(2,6-difluorobenzoyl)amino]-1H-pyrazole-5-carbonyl]amino]benzoate has a molecular weight of 415.36 g/mol, XLogP of 2.56, 5 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-amino-3-[[4-[(2,6-difluorobenzoyl)amino]-1H-pyrazole-5-carbonyl]amino]benzoate is sourced from PubChem (CID 59733315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).