N-[4-cyclobutyl-3-[(4-fluorocyclohexa-1,3-dien-1-yl)methyl]-1-methylpyrazol-5-yl]acetamide

C17H22FN3O — CID 170134385

IUPACN-[4-cyclobutyl-3-[(4-fluorocyclohexa-1,3-dien-1-yl)methyl]-1-methylpyrazol-5-yl]acetamide
SMILESCC(=O)Nc1c(C2CCC2)c(CC2=CC=C(F)CC2)nn1C
InChIInChI=1S/C17H22FN3O/c1-11(22)19-17-16(13-4-3-5-13)15(20-21(17)2)10-12-6-8-14(18)9-7-12/h6,8,13H,3-5,7,9-10H2,1-2H3,(H,19,22)
InChIKeyXROWLCBDMREOHU-UHFFFAOYSA-N
MW303.38 g/mol
LogP3.76
Rot. Bonds4

About N-[4-cyclobutyl-3-[(4-fluorocyclohexa-1,3-dien-1-yl)methyl]-1-methylpyrazol-5-yl]acetamide

N-[4-cyclobutyl-3-[(4-fluorocyclohexa-1,3-dien-1-yl)methyl]-1-methylpyrazol-5-yl]acetamide (PubChem CID 170134385) has the molecular formula C17H22FN3O and a molecular weight of 303.38 g/mol. Its IUPAC name is N-[4-cyclobutyl-3-[(4-fluorocyclohexa-1,3-dien-1-yl)methyl]-1-methylpyrazol-5-yl]acetamide.

Molecular Properties

Compound NameN-[4-cyclobutyl-3-[(4-fluorocyclohexa-1,3-dien-1-yl)methyl]-1-methylpyrazol-5-yl]acetamide
PubChem CID170134385
Molecular FormulaC17H22FN3O
Molecular Weight303.38 g/mol
Exact Mass303.17
IUPAC NameN-[4-cyclobutyl-3-[(4-fluorocyclohexa-1,3-dien-1-yl)methyl]-1-methylpyrazol-5-yl]acetamide
SMILESCC(=O)Nc1c(C2CCC2)c(CC2=CC=C(F)CC2)nn1C
InChIInChI=1S/C17H22FN3O/c1-11(22)19-17-16(13-4-3-5-13)15(20-21(17)2)10-12-6-8-14(18)9-7-12/h6,8,13H,3-5,7,9-10H2,1-2H3,(H,19,22)
InChIKeyXROWLCBDMREOHU-UHFFFAOYSA-N
XLogP3.76
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.38
LogP ≤ 53.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[4-cyclobutyl-3-[(4-fluorocyclohexa-1,3-dien-1-yl)methyl]-1-methylpyrazol-5-yl]acetamide?
The IUPAC name of N-[4-cyclobutyl-3-[(4-fluorocyclohexa-1,3-dien-1-yl)methyl]-1-methylpyrazol-5-yl]acetamide (CID 170134385) is N-[4-cyclobutyl-3-[(4-fluorocyclohexa-1,3-dien-1-yl)methyl]-1-methylpyrazol-5-yl]acetamide.
What is the SMILES notation for N-[4-cyclobutyl-3-[(4-fluorocyclohexa-1,3-dien-1-yl)methyl]-1-methylpyrazol-5-yl]acetamide?
The canonical SMILES for N-[4-cyclobutyl-3-[(4-fluorocyclohexa-1,3-dien-1-yl)methyl]-1-methylpyrazol-5-yl]acetamide is CC(=O)Nc1c(C2CCC2)c(CC2=CC=C(F)CC2)nn1C.
What is the InChIKey of N-[4-cyclobutyl-3-[(4-fluorocyclohexa-1,3-dien-1-yl)methyl]-1-methylpyrazol-5-yl]acetamide?
The InChIKey is XROWLCBDMREOHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22FN3O/c1-11(22)19-17-16(13-4-3-5-13)15(20-21(17)2)10-12-6-8-14(18)9-7-12/h6,8,13H,3-5,7,9-10H2,1-2H3,(H,19,22).
What are the key properties of N-[4-cyclobutyl-3-[(4-fluorocyclohexa-1,3-dien-1-yl)methyl]-1-methylpyrazol-5-yl]acetamide?
N-[4-cyclobutyl-3-[(4-fluorocyclohexa-1,3-dien-1-yl)methyl]-1-methylpyrazol-5-yl]acetamide has a molecular weight of 303.38 g/mol, XLogP of 3.76, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-cyclobutyl-3-[(4-fluorocyclohexa-1,3-dien-1-yl)methyl]-1-methylpyrazol-5-yl]acetamide is sourced from PubChem (CID 170134385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).