methyl 5-[[[3-(4-fluorophenyl)-1H-pyrazole-5-carbonyl]amino]methyl]-2-methoxybenzoate

C20H18FN3O4 — CID 86930860

IUPACmethyl 5-[[[3-(4-fluorophenyl)-1H-pyrazole-5-carbonyl]amino]methyl]-2-methoxybenzoate
SMILESCOC(=O)c1cc(CNC(=O)c2cc(-c3ccc(F)cc3)n[nH]2)ccc1OC
InChIInChI=1S/C20H18FN3O4/c1-27-18-8-3-12(9-15(18)20(26)28-2)11-22-19(25)17-10-16(23-24-17)13-4-6-14(21)7-5-13/h3-10H,11H2,1-2H3,(H,22,25)(H,23,24)
InChIKeyWROFURWGKXWVJC-UHFFFAOYSA-N
MW383.38 g/mol
LogP2.94
Rot. Bonds6

About methyl 5-[[[3-(4-fluorophenyl)-1H-pyrazole-5-carbonyl]amino]methyl]-2-methoxybenzoate

methyl 5-[[[3-(4-fluorophenyl)-1H-pyrazole-5-carbonyl]amino]methyl]-2-methoxybenzoate (PubChem CID 86930860) has the molecular formula C20H18FN3O4 and a molecular weight of 383.38 g/mol. Its IUPAC name is methyl 5-[[[3-(4-fluorophenyl)-1H-pyrazole-5-carbonyl]amino]methyl]-2-methoxybenzoate.

Molecular Properties

Compound Namemethyl 5-[[[3-(4-fluorophenyl)-1H-pyrazole-5-carbonyl]amino]methyl]-2-methoxybenzoate
PubChem CID86930860
Molecular FormulaC20H18FN3O4
Molecular Weight383.38 g/mol
Exact Mass383.13
IUPAC Namemethyl 5-[[[3-(4-fluorophenyl)-1H-pyrazole-5-carbonyl]amino]methyl]-2-methoxybenzoate
SMILESCOC(=O)c1cc(CNC(=O)c2cc(-c3ccc(F)cc3)n[nH]2)ccc1OC
InChIInChI=1S/C20H18FN3O4/c1-27-18-8-3-12(9-15(18)20(26)28-2)11-22-19(25)17-10-16(23-24-17)13-4-6-14(21)7-5-13/h3-10H,11H2,1-2H3,(H,22,25)(H,23,24)
InChIKeyWROFURWGKXWVJC-UHFFFAOYSA-N
XLogP2.94
TPSA93.31 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.38
LogP ≤ 52.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze methyl 5-[[[3-(4-fluorophenyl)-1H-pyrazole-5-carbonyl]amino]methyl]-2-methoxybenzoate with MolForge

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Related Compounds

methyl 5-[[(4-fluorobenzoyl)amino]methyl]-2-methoxybenzoate
CID 18113005
methyl 5-[[[N-[(4-fluorophenyl)methyl]-N'-methylcarbamimidoyl]amino]methyl]-2-methoxybenzoate
CID 111232807
N-[2-(3,4-dimethoxyphenyl)ethyl]-3-(4-fluorophenyl)-1H-pyrazole-5-carboxamide
CID 19514458
methyl 3-(4-fluorophenyl)-1H-pyrazole-5-carboxylate
CID 718672
N-[(4-ethoxy-3-methoxyphenyl)methyl]-3-(4-methoxyphenyl)-1H-pyrazole-5-carboxamide
CID 20918258
methyl 5-[[[N-[2-(4-fluorophenyl)ethyl]-N'-methylcarbamimidoyl]amino]methyl]-2-methoxybenzoate
CID 111230247
N-[[4-(difluoromethoxy)-3-methoxyphenyl]methyl]-3-phenyl-1H-pyrazole-5-carboxamide
CID 40705938
N-[(4-ethoxyphenyl)methyl]-3-(4-fluorophenyl)-1H-pyrazole-5-carboxamide
CID 71825312
N-[(4-fluorophenyl)methyl]-3-(3-methoxyphenyl)-1H-pyrazole-5-carboxamide
CID 19509626
methyl 5-[[(4,5-dichloro-1H-pyrrole-2-carbonyl)amino]methyl]-2-methoxybenzoate
CID 78833533
3-(4-methoxy-3-sulfamoylphenyl)-N-[(4-methylphenyl)methyl]-1H-pyrazole-5-carboxamide
CID 50751661
3-(4-butoxyphenyl)-N-[(3-ethoxy-4-methoxyphenyl)methyl]-1H-pyrazole-5-carboxamide
CID 71822352

Frequently Asked Questions

What is the IUPAC name of methyl 5-[[[3-(4-fluorophenyl)-1H-pyrazole-5-carbonyl]amino]methyl]-2-methoxybenzoate?
The IUPAC name of methyl 5-[[[3-(4-fluorophenyl)-1H-pyrazole-5-carbonyl]amino]methyl]-2-methoxybenzoate (CID 86930860) is methyl 5-[[[3-(4-fluorophenyl)-1H-pyrazole-5-carbonyl]amino]methyl]-2-methoxybenzoate.
What is the SMILES notation for methyl 5-[[[3-(4-fluorophenyl)-1H-pyrazole-5-carbonyl]amino]methyl]-2-methoxybenzoate?
The canonical SMILES for methyl 5-[[[3-(4-fluorophenyl)-1H-pyrazole-5-carbonyl]amino]methyl]-2-methoxybenzoate is COC(=O)c1cc(CNC(=O)c2cc(-c3ccc(F)cc3)n[nH]2)ccc1OC.
What is the InChIKey of methyl 5-[[[3-(4-fluorophenyl)-1H-pyrazole-5-carbonyl]amino]methyl]-2-methoxybenzoate?
The InChIKey is WROFURWGKXWVJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18FN3O4/c1-27-18-8-3-12(9-15(18)20(26)28-2)11-22-19(25)17-10-16(23-24-17)13-4-6-14(21)7-5-13/h3-10H,11H2,1-2H3,(H,22,25)(H,23,24).
What are the key properties of methyl 5-[[[3-(4-fluorophenyl)-1H-pyrazole-5-carbonyl]amino]methyl]-2-methoxybenzoate?
methyl 5-[[[3-(4-fluorophenyl)-1H-pyrazole-5-carbonyl]amino]methyl]-2-methoxybenzoate has a molecular weight of 383.38 g/mol, XLogP of 2.94, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[[[3-(4-fluorophenyl)-1H-pyrazole-5-carbonyl]amino]methyl]-2-methoxybenzoate is sourced from PubChem (CID 86930860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).