[4-[[(5-chloro-1H-pyrazole-3-carbonyl)-(cyclobutylmethyl)amino]methyl]-3-fluorophenoxy]-methylphosphinic acid

C17H20ClFN3O4P — CID 118552865

IUPAC[4-[[(5-chloro-1H-pyrazole-3-carbonyl)-(cyclobutylmethyl)amino]methyl]-3-fluorophenoxy]-methylphosphinic acid
SMILESCP(=O)(O)Oc1ccc(CN(CC2CCC2)C(=O)c2cc(Cl)[nH]n2)c(F)c1
InChIInChI=1S/C17H20ClFN3O4P/c1-27(24,25)26-13-6-5-12(14(19)7-13)10-22(9-11-3-2-4-11)17(23)15-8-16(18)21-20-15/h5-8,11H,2-4,9-10H2,1H3,(H,20,21)(H,24,25)
InChIKeyLGOYHHWVMPQYNE-UHFFFAOYSA-N
MW415.79 g/mol
LogP3.84
Rot. Bonds7

About [4-[[(5-chloro-1H-pyrazole-3-carbonyl)-(cyclobutylmethyl)amino]methyl]-3-fluorophenoxy]-methylphosphinic acid

[4-[[(5-chloro-1H-pyrazole-3-carbonyl)-(cyclobutylmethyl)amino]methyl]-3-fluorophenoxy]-methylphosphinic acid (PubChem CID 118552865) has the molecular formula C17H20ClFN3O4P and a molecular weight of 415.79 g/mol. Its IUPAC name is [4-[[(5-chloro-1H-pyrazole-3-carbonyl)-(cyclobutylmethyl)amino]methyl]-3-fluorophenoxy]-methylphosphinic acid.

Molecular Properties

Compound Name[4-[[(5-chloro-1H-pyrazole-3-carbonyl)-(cyclobutylmethyl)amino]methyl]-3-fluorophenoxy]-methylphosphinic acid
PubChem CID118552865
Molecular FormulaC17H20ClFN3O4P
Molecular Weight415.79 g/mol
Exact Mass415.09
IUPAC Name[4-[[(5-chloro-1H-pyrazole-3-carbonyl)-(cyclobutylmethyl)amino]methyl]-3-fluorophenoxy]-methylphosphinic acid
SMILESCP(=O)(O)Oc1ccc(CN(CC2CCC2)C(=O)c2cc(Cl)[nH]n2)c(F)c1
InChIInChI=1S/C17H20ClFN3O4P/c1-27(24,25)26-13-6-5-12(14(19)7-13)10-22(9-11-3-2-4-11)17(23)15-8-16(18)21-20-15/h5-8,11H,2-4,9-10H2,1H3,(H,20,21)(H,24,25)
InChIKeyLGOYHHWVMPQYNE-UHFFFAOYSA-N
XLogP3.84
TPSA95.52 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.79
LogP ≤ 53.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-chloro-N-(cyclobutylmethyl)-N-[(2-fluoro-4-hydroxyphenyl)methyl]-1H-pyrazole-3-carboxamide
CID 73212663
[4-[[(5-chloro-1H-pyrazole-3-carbonyl)-(cyclobutylmethyl)amino]methyl]-3-fluorophenyl] (2R)-2-amino-2-methylbutanoate
CID 161358642
[4-[[(5-chloro-1H-pyrazole-3-carbonyl)-(cyclobutylmethyl)amino]methyl]-5-fluorocyclohexa-1,5-dien-1-yl] dihydrogen phosphate
CID 130313364
N-(cyclobutylmethyl)-5-cyclopropyl-N-[(2-fluoro-4-hydroxyphenyl)methyl]-1H-pyrazole-3-carboxamide
CID 73212665
N-(cyclobutylmethyl)-N-[(2-fluoro-4-methylphenyl)methyl]-5-isocyano-1H-pyrazole-3-carboxamide
CID 162101535
tert-butyl 4-[[cyclobutylmethyl-[5-(trifluoromethyl)-1H-pyrazole-3-carbonyl]amino]methyl]-2,3-dihydroindole-1-carboxylate
CID 90102344
N-(2-cyclohexylethyl)-N-[(2-fluorophenyl)methyl]-5-methyl-1H-pyrazole-3-carboxamide
CID 118552874
tert-butyl 4-[[cyclobutylmethyl-(5-methyl-1H-pyrazole-3-carbonyl)amino]methyl]-2,3-dihydroindole-1-carboxylate
CID 118552863
[4-[[[(Z)-2-amino-4-chloro-4-iminobut-2-enoyl]-(cyclobutylmethyl)amino]methyl]-3-fluorophenyl] dihydrogen phosphite
CID 137186012
N-[(2-fluoro-4-hydroxyphenyl)methyl]-5-methyl-N-[2-(oxolan-3-yl)ethyl]-1H-pyrazole-3-carboxamide
CID 155456517
N-(cyclobutylmethyl)-N-[(2,4-dimethoxyphenyl)methyl]-3-methyl-2H-pyrazolo[3,4-b]pyridine-5-carboxamide
CID 126807842
N-(cyclobutylmethyl)-N-[(2,4-dimethoxyphenyl)methyl]-2-(5-oxo-1H-1,2,4-triazol-4-yl)acetamide
CID 154755982

Frequently Asked Questions

What is the IUPAC name of [4-[[(5-chloro-1H-pyrazole-3-carbonyl)-(cyclobutylmethyl)amino]methyl]-3-fluorophenoxy]-methylphosphinic acid?
The IUPAC name of [4-[[(5-chloro-1H-pyrazole-3-carbonyl)-(cyclobutylmethyl)amino]methyl]-3-fluorophenoxy]-methylphosphinic acid (CID 118552865) is [4-[[(5-chloro-1H-pyrazole-3-carbonyl)-(cyclobutylmethyl)amino]methyl]-3-fluorophenoxy]-methylphosphinic acid.
What is the SMILES notation for [4-[[(5-chloro-1H-pyrazole-3-carbonyl)-(cyclobutylmethyl)amino]methyl]-3-fluorophenoxy]-methylphosphinic acid?
The canonical SMILES for [4-[[(5-chloro-1H-pyrazole-3-carbonyl)-(cyclobutylmethyl)amino]methyl]-3-fluorophenoxy]-methylphosphinic acid is CP(=O)(O)Oc1ccc(CN(CC2CCC2)C(=O)c2cc(Cl)[nH]n2)c(F)c1.
What is the InChIKey of [4-[[(5-chloro-1H-pyrazole-3-carbonyl)-(cyclobutylmethyl)amino]methyl]-3-fluorophenoxy]-methylphosphinic acid?
The InChIKey is LGOYHHWVMPQYNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20ClFN3O4P/c1-27(24,25)26-13-6-5-12(14(19)7-13)10-22(9-11-3-2-4-11)17(23)15-8-16(18)21-20-15/h5-8,11H,2-4,9-10H2,1H3,(H,20,21)(H,24,25).
What are the key properties of [4-[[(5-chloro-1H-pyrazole-3-carbonyl)-(cyclobutylmethyl)amino]methyl]-3-fluorophenoxy]-methylphosphinic acid?
[4-[[(5-chloro-1H-pyrazole-3-carbonyl)-(cyclobutylmethyl)amino]methyl]-3-fluorophenoxy]-methylphosphinic acid has a molecular weight of 415.79 g/mol, XLogP of 3.84, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[(5-chloro-1H-pyrazole-3-carbonyl)-(cyclobutylmethyl)amino]methyl]-3-fluorophenoxy]-methylphosphinic acid is sourced from PubChem (CID 118552865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).