(S)-[[4-cyclopropyl-5-(3,3-difluorocyclobutyl)-2-methylpyrazol-3-yl]amino]-(3-fluorocyclobutyl)oxymethanol

C16H22F3N3O2 — CID 169169261

IUPAC(S)-[[4-cyclopropyl-5-(3,3-difluorocyclobutyl)-2-methylpyrazol-3-yl]amino]-(3-fluorocyclobutyl)oxymethanol
SMILESCn1nc(C2CC(F)(F)C2)c(C2CC2)c1N[C@@H](O)OC1CC(F)C1
InChIInChI=1S/C16H22F3N3O2/c1-22-14(20-15(23)24-11-4-10(17)5-11)12(8-2-3-8)13(21-22)9-6-16(18,19)7-9/h8-11,15,20,23H,2-7H2,1H3/t10?,11?,15-/m0/s1
InChIKeyQWELLDCQXJIBSX-NWHVRFAMSA-N
MW345.37 g/mol
LogP3.02
Rot. Bonds6

About (S)-[[4-cyclopropyl-5-(3,3-difluorocyclobutyl)-2-methylpyrazol-3-yl]amino]-(3-fluorocyclobutyl)oxymethanol

(S)-[[4-cyclopropyl-5-(3,3-difluorocyclobutyl)-2-methylpyrazol-3-yl]amino]-(3-fluorocyclobutyl)oxymethanol (PubChem CID 169169261) has the molecular formula C16H22F3N3O2 and a molecular weight of 345.37 g/mol. Its IUPAC name is (S)-[[4-cyclopropyl-5-(3,3-difluorocyclobutyl)-2-methylpyrazol-3-yl]amino]-(3-fluorocyclobutyl)oxymethanol.

Molecular Properties

Compound Name(S)-[[4-cyclopropyl-5-(3,3-difluorocyclobutyl)-2-methylpyrazol-3-yl]amino]-(3-fluorocyclobutyl)oxymethanol
PubChem CID169169261
Molecular FormulaC16H22F3N3O2
Molecular Weight345.37 g/mol
Exact Mass345.17
IUPAC Name(S)-[[4-cyclopropyl-5-(3,3-difluorocyclobutyl)-2-methylpyrazol-3-yl]amino]-(3-fluorocyclobutyl)oxymethanol
SMILESCn1nc(C2CC(F)(F)C2)c(C2CC2)c1N[C@@H](O)OC1CC(F)C1
InChIInChI=1S/C16H22F3N3O2/c1-22-14(20-15(23)24-11-4-10(17)5-11)12(8-2-3-8)13(21-22)9-6-16(18,19)7-9/h8-11,15,20,23H,2-7H2,1H3/t10?,11?,15-/m0/s1
InChIKeyQWELLDCQXJIBSX-NWHVRFAMSA-N
XLogP3.02
TPSA59.31 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.37
LogP ≤ 53.02
H-Bond Donors ≤ 52
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 (S)-[[4-cyclopropyl-5-(3,3-difluorocyclobutyl)-2-methylpyrazol-3-yl]amino]-(3-fluorocyclobutyl)oxymethanol?
The IUPAC name of (S)-[[4-cyclopropyl-5-(3,3-difluorocyclobutyl)-2-methylpyrazol-3-yl]amino]-(3-fluorocyclobutyl)oxymethanol (CID 169169261) is (S)-[[4-cyclopropyl-5-(3,3-difluorocyclobutyl)-2-methylpyrazol-3-yl]amino]-(3-fluorocyclobutyl)oxymethanol.
What is the SMILES notation for (S)-[[4-cyclopropyl-5-(3,3-difluorocyclobutyl)-2-methylpyrazol-3-yl]amino]-(3-fluorocyclobutyl)oxymethanol?
The canonical SMILES for (S)-[[4-cyclopropyl-5-(3,3-difluorocyclobutyl)-2-methylpyrazol-3-yl]amino]-(3-fluorocyclobutyl)oxymethanol is Cn1nc(C2CC(F)(F)C2)c(C2CC2)c1N[C@@H](O)OC1CC(F)C1.
What is the InChIKey of (S)-[[4-cyclopropyl-5-(3,3-difluorocyclobutyl)-2-methylpyrazol-3-yl]amino]-(3-fluorocyclobutyl)oxymethanol?
The InChIKey is QWELLDCQXJIBSX-NWHVRFAMSA-N. The full InChI is InChI=1S/C16H22F3N3O2/c1-22-14(20-15(23)24-11-4-10(17)5-11)12(8-2-3-8)13(21-22)9-6-16(18,19)7-9/h8-11,15,20,23H,2-7H2,1H3/t10?,11?,15-/m0/s1.
What are the key properties of (S)-[[4-cyclopropyl-5-(3,3-difluorocyclobutyl)-2-methylpyrazol-3-yl]amino]-(3-fluorocyclobutyl)oxymethanol?
(S)-[[4-cyclopropyl-5-(3,3-difluorocyclobutyl)-2-methylpyrazol-3-yl]amino]-(3-fluorocyclobutyl)oxymethanol has a molecular weight of 345.37 g/mol, XLogP of 3.02, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (S)-[[4-cyclopropyl-5-(3,3-difluorocyclobutyl)-2-methylpyrazol-3-yl]amino]-(3-fluorocyclobutyl)oxymethanol is sourced from PubChem (CID 169169261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).