N-[4-cyclobutyl-5-(3,3-dimethoxycyclobutyl)-2-methylpyrazol-3-yl]-3,3-difluorocyclobutane-1-carboxamide

C19H27F2N3O3 — CID 169169264

IUPACN-[4-cyclobutyl-5-(3,3-dimethoxycyclobutyl)-2-methylpyrazol-3-yl]-3,3-difluorocyclobutane-1-carboxamide
SMILESCOC1(OC)CC(c2nn(C)c(NC(=O)C3CC(F)(F)C3)c2C2CCC2)C1
InChIInChI=1S/C19H27F2N3O3/c1-24-16(22-17(25)13-7-18(20,21)8-13)14(11-5-4-6-11)15(23-24)12-9-19(10-12,26-2)27-3/h11-13H,4-10H2,1-3H3,(H,22,25)
InChIKeyVHGLLTVFASWYED-UHFFFAOYSA-N
MW383.44 g/mol
LogP3.54
Rot. Bonds6

About N-[4-cyclobutyl-5-(3,3-dimethoxycyclobutyl)-2-methylpyrazol-3-yl]-3,3-difluorocyclobutane-1-carboxamide

N-[4-cyclobutyl-5-(3,3-dimethoxycyclobutyl)-2-methylpyrazol-3-yl]-3,3-difluorocyclobutane-1-carboxamide (PubChem CID 169169264) has the molecular formula C19H27F2N3O3 and a molecular weight of 383.44 g/mol. Its IUPAC name is N-[4-cyclobutyl-5-(3,3-dimethoxycyclobutyl)-2-methylpyrazol-3-yl]-3,3-difluorocyclobutane-1-carboxamide.

Molecular Properties

Compound NameN-[4-cyclobutyl-5-(3,3-dimethoxycyclobutyl)-2-methylpyrazol-3-yl]-3,3-difluorocyclobutane-1-carboxamide
PubChem CID169169264
Molecular FormulaC19H27F2N3O3
Molecular Weight383.44 g/mol
Exact Mass383.20
IUPAC NameN-[4-cyclobutyl-5-(3,3-dimethoxycyclobutyl)-2-methylpyrazol-3-yl]-3,3-difluorocyclobutane-1-carboxamide
SMILESCOC1(OC)CC(c2nn(C)c(NC(=O)C3CC(F)(F)C3)c2C2CCC2)C1
InChIInChI=1S/C19H27F2N3O3/c1-24-16(22-17(25)13-7-18(20,21)8-13)14(11-5-4-6-11)15(23-24)12-9-19(10-12,26-2)27-3/h11-13H,4-10H2,1-3H3,(H,22,25)
InChIKeyVHGLLTVFASWYED-UHFFFAOYSA-N
XLogP3.54
TPSA65.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.44
LogP ≤ 53.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[4-cyclobutyl-5-(3,3-dimethoxycyclobutyl)-2-methylpyrazol-3-yl]-3,3-difluorocyclobutane-1-carboxamide?
The IUPAC name of N-[4-cyclobutyl-5-(3,3-dimethoxycyclobutyl)-2-methylpyrazol-3-yl]-3,3-difluorocyclobutane-1-carboxamide (CID 169169264) is N-[4-cyclobutyl-5-(3,3-dimethoxycyclobutyl)-2-methylpyrazol-3-yl]-3,3-difluorocyclobutane-1-carboxamide.
What is the SMILES notation for N-[4-cyclobutyl-5-(3,3-dimethoxycyclobutyl)-2-methylpyrazol-3-yl]-3,3-difluorocyclobutane-1-carboxamide?
The canonical SMILES for N-[4-cyclobutyl-5-(3,3-dimethoxycyclobutyl)-2-methylpyrazol-3-yl]-3,3-difluorocyclobutane-1-carboxamide is COC1(OC)CC(c2nn(C)c(NC(=O)C3CC(F)(F)C3)c2C2CCC2)C1.
What is the InChIKey of N-[4-cyclobutyl-5-(3,3-dimethoxycyclobutyl)-2-methylpyrazol-3-yl]-3,3-difluorocyclobutane-1-carboxamide?
The InChIKey is VHGLLTVFASWYED-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27F2N3O3/c1-24-16(22-17(25)13-7-18(20,21)8-13)14(11-5-4-6-11)15(23-24)12-9-19(10-12,26-2)27-3/h11-13H,4-10H2,1-3H3,(H,22,25).
What are the key properties of N-[4-cyclobutyl-5-(3,3-dimethoxycyclobutyl)-2-methylpyrazol-3-yl]-3,3-difluorocyclobutane-1-carboxamide?
N-[4-cyclobutyl-5-(3,3-dimethoxycyclobutyl)-2-methylpyrazol-3-yl]-3,3-difluorocyclobutane-1-carboxamide has a molecular weight of 383.44 g/mol, XLogP of 3.54, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-cyclobutyl-5-(3,3-dimethoxycyclobutyl)-2-methylpyrazol-3-yl]-3,3-difluorocyclobutane-1-carboxamide is sourced from PubChem (CID 169169264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).