N-[4-cyclobutyl-3-(2,2-dimethylpropyl)-1-methylpyrazol-5-yl]-2-[(1S)-2,2,3,3-tetrafluorocyclobutyl]acetamide

C19H27F4N3O — CID 172633865

IUPACN-[4-cyclobutyl-3-(2,2-dimethylpropyl)-1-methylpyrazol-5-yl]-2-[(1S)-2,2,3,3-tetrafluorocyclobutyl]acetamide
SMILESCn1nc(CC(C)(C)C)c(C2CCC2)c1NC(=O)C[C@H]1CC(F)(F)C1(F)F
InChIInChI=1S/C19H27F4N3O/c1-17(2,3)10-13-15(11-6-5-7-11)16(26(4)25-13)24-14(27)8-12-9-18(20,21)19(12,22)23/h11-12H,5-10H2,1-4H3,(H,24,27)/t12-/m0/s1
InChIKeyMGORNULDAVTJCF-LBPRGKRZSA-N
MW389.44 g/mol
LogP4.90
Rot. Bonds5

About N-[4-cyclobutyl-3-(2,2-dimethylpropyl)-1-methylpyrazol-5-yl]-2-[(1S)-2,2,3,3-tetrafluorocyclobutyl]acetamide

N-[4-cyclobutyl-3-(2,2-dimethylpropyl)-1-methylpyrazol-5-yl]-2-[(1S)-2,2,3,3-tetrafluorocyclobutyl]acetamide (PubChem CID 172633865) has the molecular formula C19H27F4N3O and a molecular weight of 389.44 g/mol. Its IUPAC name is N-[4-cyclobutyl-3-(2,2-dimethylpropyl)-1-methylpyrazol-5-yl]-2-[(1S)-2,2,3,3-tetrafluorocyclobutyl]acetamide.

Molecular Properties

Compound NameN-[4-cyclobutyl-3-(2,2-dimethylpropyl)-1-methylpyrazol-5-yl]-2-[(1S)-2,2,3,3-tetrafluorocyclobutyl]acetamide
PubChem CID172633865
Molecular FormulaC19H27F4N3O
Molecular Weight389.44 g/mol
Exact Mass389.21
IUPAC NameN-[4-cyclobutyl-3-(2,2-dimethylpropyl)-1-methylpyrazol-5-yl]-2-[(1S)-2,2,3,3-tetrafluorocyclobutyl]acetamide
SMILESCn1nc(CC(C)(C)C)c(C2CCC2)c1NC(=O)C[C@H]1CC(F)(F)C1(F)F
InChIInChI=1S/C19H27F4N3O/c1-17(2,3)10-13-15(11-6-5-7-11)16(26(4)25-13)24-14(27)8-12-9-18(20,21)19(12,22)23/h11-12H,5-10H2,1-4H3,(H,24,27)/t12-/m0/s1
InChIKeyMGORNULDAVTJCF-LBPRGKRZSA-N
XLogP4.90
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.44
LogP ≤ 54.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[4-cyclobutyl-3-(2,2-dimethylpropyl)-1-methylpyrazol-5-yl]-2-[(1S)-2,2,3,3-tetrafluorocyclobutyl]acetamide?
The IUPAC name of N-[4-cyclobutyl-3-(2,2-dimethylpropyl)-1-methylpyrazol-5-yl]-2-[(1S)-2,2,3,3-tetrafluorocyclobutyl]acetamide (CID 172633865) is N-[4-cyclobutyl-3-(2,2-dimethylpropyl)-1-methylpyrazol-5-yl]-2-[(1S)-2,2,3,3-tetrafluorocyclobutyl]acetamide.
What is the SMILES notation for N-[4-cyclobutyl-3-(2,2-dimethylpropyl)-1-methylpyrazol-5-yl]-2-[(1S)-2,2,3,3-tetrafluorocyclobutyl]acetamide?
The canonical SMILES for N-[4-cyclobutyl-3-(2,2-dimethylpropyl)-1-methylpyrazol-5-yl]-2-[(1S)-2,2,3,3-tetrafluorocyclobutyl]acetamide is Cn1nc(CC(C)(C)C)c(C2CCC2)c1NC(=O)C[C@H]1CC(F)(F)C1(F)F.
What is the InChIKey of N-[4-cyclobutyl-3-(2,2-dimethylpropyl)-1-methylpyrazol-5-yl]-2-[(1S)-2,2,3,3-tetrafluorocyclobutyl]acetamide?
The InChIKey is MGORNULDAVTJCF-LBPRGKRZSA-N. The full InChI is InChI=1S/C19H27F4N3O/c1-17(2,3)10-13-15(11-6-5-7-11)16(26(4)25-13)24-14(27)8-12-9-18(20,21)19(12,22)23/h11-12H,5-10H2,1-4H3,(H,24,27)/t12-/m0/s1.
What are the key properties of N-[4-cyclobutyl-3-(2,2-dimethylpropyl)-1-methylpyrazol-5-yl]-2-[(1S)-2,2,3,3-tetrafluorocyclobutyl]acetamide?
N-[4-cyclobutyl-3-(2,2-dimethylpropyl)-1-methylpyrazol-5-yl]-2-[(1S)-2,2,3,3-tetrafluorocyclobutyl]acetamide has a molecular weight of 389.44 g/mol, XLogP of 4.90, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-cyclobutyl-3-(2,2-dimethylpropyl)-1-methylpyrazol-5-yl]-2-[(1S)-2,2,3,3-tetrafluorocyclobutyl]acetamide is sourced from PubChem (CID 172633865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).