N-[N-[5-(4-fluorophenyl)-1H-pyrazol-3-yl]-N'-(2-methoxyethyl)carbamimidoyl]-4-hydroxybenzamide

C20H20FN5O3 — CID 130434686

IUPACN-[N-[5-(4-fluorophenyl)-1H-pyrazol-3-yl]-N'-(2-methoxyethyl)carbamimidoyl]-4-hydroxybenzamide
SMILESCOCC/N=C(\NC(=O)c1ccc(O)cc1)Nc1cc(-c2ccc(F)cc2)[nH]n1
InChIInChI=1S/C20H20FN5O3/c1-29-11-10-22-20(24-19(28)14-4-8-16(27)9-5-14)23-18-12-17(25-26-18)13-2-6-15(21)7-3-13/h2-9,12,27H,10-11H2,1H3,(H3,22,23,24,25,26,28)
InChIKeyMEMDYJUOUQOFKC-UHFFFAOYSA-N
MW397.41 g/mol
LogP2.77
Rot. Bonds6

About N-[N-[5-(4-fluorophenyl)-1H-pyrazol-3-yl]-N'-(2-methoxyethyl)carbamimidoyl]-4-hydroxybenzamide

N-[N-[5-(4-fluorophenyl)-1H-pyrazol-3-yl]-N'-(2-methoxyethyl)carbamimidoyl]-4-hydroxybenzamide (PubChem CID 130434686) has the molecular formula C20H20FN5O3 and a molecular weight of 397.41 g/mol. Its IUPAC name is N-[N-[5-(4-fluorophenyl)-1H-pyrazol-3-yl]-N'-(2-methoxyethyl)carbamimidoyl]-4-hydroxybenzamide.

Molecular Properties

Compound NameN-[N-[5-(4-fluorophenyl)-1H-pyrazol-3-yl]-N'-(2-methoxyethyl)carbamimidoyl]-4-hydroxybenzamide
PubChem CID130434686
Molecular FormulaC20H20FN5O3
Molecular Weight397.41 g/mol
Exact Mass397.16
IUPAC NameN-[N-[5-(4-fluorophenyl)-1H-pyrazol-3-yl]-N'-(2-methoxyethyl)carbamimidoyl]-4-hydroxybenzamide
SMILESCOCC/N=C(\NC(=O)c1ccc(O)cc1)Nc1cc(-c2ccc(F)cc2)[nH]n1
InChIInChI=1S/C20H20FN5O3/c1-29-11-10-22-20(24-19(28)14-4-8-16(27)9-5-14)23-18-12-17(25-26-18)13-2-6-15(21)7-3-13/h2-9,12,27H,10-11H2,1H3,(H3,22,23,24,25,26,28)
InChIKeyMEMDYJUOUQOFKC-UHFFFAOYSA-N
XLogP2.77
TPSA111.63 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.41
LogP ≤ 52.77
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[N-[5-(4-fluorophenyl)-1H-pyrazol-3-yl]-N'-(2-methoxyethyl)carbamimidoyl]-4-hydroxybenzamide?
The IUPAC name of N-[N-[5-(4-fluorophenyl)-1H-pyrazol-3-yl]-N'-(2-methoxyethyl)carbamimidoyl]-4-hydroxybenzamide (CID 130434686) is N-[N-[5-(4-fluorophenyl)-1H-pyrazol-3-yl]-N'-(2-methoxyethyl)carbamimidoyl]-4-hydroxybenzamide.
What is the SMILES notation for N-[N-[5-(4-fluorophenyl)-1H-pyrazol-3-yl]-N'-(2-methoxyethyl)carbamimidoyl]-4-hydroxybenzamide?
The canonical SMILES for N-[N-[5-(4-fluorophenyl)-1H-pyrazol-3-yl]-N'-(2-methoxyethyl)carbamimidoyl]-4-hydroxybenzamide is COCC/N=C(\NC(=O)c1ccc(O)cc1)Nc1cc(-c2ccc(F)cc2)[nH]n1.
What is the InChIKey of N-[N-[5-(4-fluorophenyl)-1H-pyrazol-3-yl]-N'-(2-methoxyethyl)carbamimidoyl]-4-hydroxybenzamide?
The InChIKey is MEMDYJUOUQOFKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20FN5O3/c1-29-11-10-22-20(24-19(28)14-4-8-16(27)9-5-14)23-18-12-17(25-26-18)13-2-6-15(21)7-3-13/h2-9,12,27H,10-11H2,1H3,(H3,22,23,24,25,26,28).
What are the key properties of N-[N-[5-(4-fluorophenyl)-1H-pyrazol-3-yl]-N'-(2-methoxyethyl)carbamimidoyl]-4-hydroxybenzamide?
N-[N-[5-(4-fluorophenyl)-1H-pyrazol-3-yl]-N'-(2-methoxyethyl)carbamimidoyl]-4-hydroxybenzamide has a molecular weight of 397.41 g/mol, XLogP of 2.77, 6 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[N-[5-(4-fluorophenyl)-1H-pyrazol-3-yl]-N'-(2-methoxyethyl)carbamimidoyl]-4-hydroxybenzamide is sourced from PubChem (CID 130434686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).