N-[1-[1-(2-fluorophenyl)pyrazol-4-yl]ethyl]-1-(methoxymethyl)cyclobutane-1-carboxamide

C18H22FN3O2 — CID 50955281

IUPACN-[1-[1-(2-fluorophenyl)pyrazol-4-yl]ethyl]-1-(methoxymethyl)cyclobutane-1-carboxamide
SMILESCOCC1(C(=O)NC(C)c2cnn(-c3ccccc3F)c2)CCC1
InChIInChI=1S/C18H22FN3O2/c1-13(21-17(23)18(12-24-2)8-5-9-18)14-10-20-22(11-14)16-7-4-3-6-15(16)19/h3-4,6-7,10-11,13H,5,8-9,12H2,1-2H3,(H,21,23)
InChIKeyRADKSKQVKGGJCD-UHFFFAOYSA-N
MW331.39 g/mol
LogP3.01
Rot. Bonds6

About N-[1-[1-(2-fluorophenyl)pyrazol-4-yl]ethyl]-1-(methoxymethyl)cyclobutane-1-carboxamide

N-[1-[1-(2-fluorophenyl)pyrazol-4-yl]ethyl]-1-(methoxymethyl)cyclobutane-1-carboxamide (PubChem CID 50955281) has the molecular formula C18H22FN3O2 and a molecular weight of 331.39 g/mol. Its IUPAC name is N-[1-[1-(2-fluorophenyl)pyrazol-4-yl]ethyl]-1-(methoxymethyl)cyclobutane-1-carboxamide.

Molecular Properties

Compound NameN-[1-[1-(2-fluorophenyl)pyrazol-4-yl]ethyl]-1-(methoxymethyl)cyclobutane-1-carboxamide
PubChem CID50955281
Molecular FormulaC18H22FN3O2
Molecular Weight331.39 g/mol
Exact Mass331.17
IUPAC NameN-[1-[1-(2-fluorophenyl)pyrazol-4-yl]ethyl]-1-(methoxymethyl)cyclobutane-1-carboxamide
SMILESCOCC1(C(=O)NC(C)c2cnn(-c3ccccc3F)c2)CCC1
InChIInChI=1S/C18H22FN3O2/c1-13(21-17(23)18(12-24-2)8-5-9-18)14-10-20-22(11-14)16-7-4-3-6-15(16)19/h3-4,6-7,10-11,13H,5,8-9,12H2,1-2H3,(H,21,23)
InChIKeyRADKSKQVKGGJCD-UHFFFAOYSA-N
XLogP3.01
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.39
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[1-[1-(2-fluorophenyl)pyrazol-4-yl]ethyl]-1-(methoxymethyl)cyclobutane-1-carboxamide?
The IUPAC name of N-[1-[1-(2-fluorophenyl)pyrazol-4-yl]ethyl]-1-(methoxymethyl)cyclobutane-1-carboxamide (CID 50955281) is N-[1-[1-(2-fluorophenyl)pyrazol-4-yl]ethyl]-1-(methoxymethyl)cyclobutane-1-carboxamide.
What is the SMILES notation for N-[1-[1-(2-fluorophenyl)pyrazol-4-yl]ethyl]-1-(methoxymethyl)cyclobutane-1-carboxamide?
The canonical SMILES for N-[1-[1-(2-fluorophenyl)pyrazol-4-yl]ethyl]-1-(methoxymethyl)cyclobutane-1-carboxamide is COCC1(C(=O)NC(C)c2cnn(-c3ccccc3F)c2)CCC1.
What is the InChIKey of N-[1-[1-(2-fluorophenyl)pyrazol-4-yl]ethyl]-1-(methoxymethyl)cyclobutane-1-carboxamide?
The InChIKey is RADKSKQVKGGJCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22FN3O2/c1-13(21-17(23)18(12-24-2)8-5-9-18)14-10-20-22(11-14)16-7-4-3-6-15(16)19/h3-4,6-7,10-11,13H,5,8-9,12H2,1-2H3,(H,21,23).
What are the key properties of N-[1-[1-(2-fluorophenyl)pyrazol-4-yl]ethyl]-1-(methoxymethyl)cyclobutane-1-carboxamide?
N-[1-[1-(2-fluorophenyl)pyrazol-4-yl]ethyl]-1-(methoxymethyl)cyclobutane-1-carboxamide has a molecular weight of 331.39 g/mol, XLogP of 3.01, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[1-(2-fluorophenyl)pyrazol-4-yl]ethyl]-1-(methoxymethyl)cyclobutane-1-carboxamide is sourced from PubChem (CID 50955281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).