[(1S)-1-cyclopropylethyl] N-[4-cyclobutyl-5-(3,3-difluorocyclobutyl)-2-methylpyrazol-3-yl]carbamate

C18H25F2N3O2 — CID 169169299

IUPAC[(1S)-1-cyclopropylethyl] N-[4-cyclobutyl-5-(3,3-difluorocyclobutyl)-2-methylpyrazol-3-yl]carbamate
SMILESC[C@H](OC(=O)Nc1c(C2CCC2)c(C2CC(F)(F)C2)nn1C)C1CC1
InChIInChI=1S/C18H25F2N3O2/c1-10(11-6-7-11)25-17(24)21-16-14(12-4-3-5-12)15(22-23(16)2)13-8-18(19,20)9-13/h10-13H,3-9H2,1-2H3,(H,21,24)/t10-/m0/s1
InChIKeyJOBXRZPJUZGDIR-JTQLQIEISA-N
MW353.41 g/mol
LogP4.55
Rot. Bonds5

About [(1S)-1-cyclopropylethyl] N-[4-cyclobutyl-5-(3,3-difluorocyclobutyl)-2-methylpyrazol-3-yl]carbamate

[(1S)-1-cyclopropylethyl] N-[4-cyclobutyl-5-(3,3-difluorocyclobutyl)-2-methylpyrazol-3-yl]carbamate (PubChem CID 169169299) has the molecular formula C18H25F2N3O2 and a molecular weight of 353.41 g/mol. Its IUPAC name is [(1S)-1-cyclopropylethyl] N-[4-cyclobutyl-5-(3,3-difluorocyclobutyl)-2-methylpyrazol-3-yl]carbamate.

Molecular Properties

Compound Name[(1S)-1-cyclopropylethyl] N-[4-cyclobutyl-5-(3,3-difluorocyclobutyl)-2-methylpyrazol-3-yl]carbamate
PubChem CID169169299
Molecular FormulaC18H25F2N3O2
Molecular Weight353.41 g/mol
Exact Mass353.19
IUPAC Name[(1S)-1-cyclopropylethyl] N-[4-cyclobutyl-5-(3,3-difluorocyclobutyl)-2-methylpyrazol-3-yl]carbamate
SMILESC[C@H](OC(=O)Nc1c(C2CCC2)c(C2CC(F)(F)C2)nn1C)C1CC1
InChIInChI=1S/C18H25F2N3O2/c1-10(11-6-7-11)25-17(24)21-16-14(12-4-3-5-12)15(22-23(16)2)13-8-18(19,20)9-13/h10-13H,3-9H2,1-2H3,(H,21,24)/t10-/m0/s1
InChIKeyJOBXRZPJUZGDIR-JTQLQIEISA-N
XLogP4.55
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.41
LogP ≤ 54.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [(1S)-1-cyclopropylethyl] N-[4-cyclobutyl-5-(3,3-difluorocyclobutyl)-2-methylpyrazol-3-yl]carbamate?
The IUPAC name of [(1S)-1-cyclopropylethyl] N-[4-cyclobutyl-5-(3,3-difluorocyclobutyl)-2-methylpyrazol-3-yl]carbamate (CID 169169299) is [(1S)-1-cyclopropylethyl] N-[4-cyclobutyl-5-(3,3-difluorocyclobutyl)-2-methylpyrazol-3-yl]carbamate.
What is the SMILES notation for [(1S)-1-cyclopropylethyl] N-[4-cyclobutyl-5-(3,3-difluorocyclobutyl)-2-methylpyrazol-3-yl]carbamate?
The canonical SMILES for [(1S)-1-cyclopropylethyl] N-[4-cyclobutyl-5-(3,3-difluorocyclobutyl)-2-methylpyrazol-3-yl]carbamate is C[C@H](OC(=O)Nc1c(C2CCC2)c(C2CC(F)(F)C2)nn1C)C1CC1.
What is the InChIKey of [(1S)-1-cyclopropylethyl] N-[4-cyclobutyl-5-(3,3-difluorocyclobutyl)-2-methylpyrazol-3-yl]carbamate?
The InChIKey is JOBXRZPJUZGDIR-JTQLQIEISA-N. The full InChI is InChI=1S/C18H25F2N3O2/c1-10(11-6-7-11)25-17(24)21-16-14(12-4-3-5-12)15(22-23(16)2)13-8-18(19,20)9-13/h10-13H,3-9H2,1-2H3,(H,21,24)/t10-/m0/s1.
What are the key properties of [(1S)-1-cyclopropylethyl] N-[4-cyclobutyl-5-(3,3-difluorocyclobutyl)-2-methylpyrazol-3-yl]carbamate?
[(1S)-1-cyclopropylethyl] N-[4-cyclobutyl-5-(3,3-difluorocyclobutyl)-2-methylpyrazol-3-yl]carbamate has a molecular weight of 353.41 g/mol, XLogP of 4.55, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-1-cyclopropylethyl] N-[4-cyclobutyl-5-(3,3-difluorocyclobutyl)-2-methylpyrazol-3-yl]carbamate is sourced from PubChem (CID 169169299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).