tert-butyl 2-chloro-6-[3-[[1-(difluoromethyl)cyclopropyl]methoxy]pyrazol-1-yl]pyridine-3-carboxylate

C18H20ClF2N3O3 — CID 134393652

IUPACtert-butyl 2-chloro-6-[3-[[1-(difluoromethyl)cyclopropyl]methoxy]pyrazol-1-yl]pyridine-3-carboxylate
SMILESCC(C)(C)OC(=O)c1ccc(-n2ccc(OCC3(C(F)F)CC3)n2)nc1Cl
InChIInChI=1S/C18H20ClF2N3O3/c1-17(2,3)27-15(25)11-4-5-12(22-14(11)19)24-9-6-13(23-24)26-10-18(7-8-18)16(20)21/h4-6,9,16H,7-8,10H2,1-3H3
InChIKeyKYPJZIJEEGGLDE-UHFFFAOYSA-N
MW399.83 g/mol
LogP4.30
Rot. Bonds6

About tert-butyl 2-chloro-6-[3-[[1-(difluoromethyl)cyclopropyl]methoxy]pyrazol-1-yl]pyridine-3-carboxylate

tert-butyl 2-chloro-6-[3-[[1-(difluoromethyl)cyclopropyl]methoxy]pyrazol-1-yl]pyridine-3-carboxylate (PubChem CID 134393652) has the molecular formula C18H20ClF2N3O3 and a molecular weight of 399.83 g/mol. Its IUPAC name is tert-butyl 2-chloro-6-[3-[[1-(difluoromethyl)cyclopropyl]methoxy]pyrazol-1-yl]pyridine-3-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-chloro-6-[3-[[1-(difluoromethyl)cyclopropyl]methoxy]pyrazol-1-yl]pyridine-3-carboxylate
PubChem CID134393652
Molecular FormulaC18H20ClF2N3O3
Molecular Weight399.83 g/mol
Exact Mass399.12
IUPAC Nametert-butyl 2-chloro-6-[3-[[1-(difluoromethyl)cyclopropyl]methoxy]pyrazol-1-yl]pyridine-3-carboxylate
SMILESCC(C)(C)OC(=O)c1ccc(-n2ccc(OCC3(C(F)F)CC3)n2)nc1Cl
InChIInChI=1S/C18H20ClF2N3O3/c1-17(2,3)27-15(25)11-4-5-12(22-14(11)19)24-9-6-13(23-24)26-10-18(7-8-18)16(20)21/h4-6,9,16H,7-8,10H2,1-3H3
InChIKeyKYPJZIJEEGGLDE-UHFFFAOYSA-N
XLogP4.30
TPSA66.24 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.83
LogP ≤ 54.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-chloro-6-[3-[[1-(difluoromethyl)cyclopropyl]methoxy]pyrazol-1-yl]pyridine-3-carboxylate?
The IUPAC name of tert-butyl 2-chloro-6-[3-[[1-(difluoromethyl)cyclopropyl]methoxy]pyrazol-1-yl]pyridine-3-carboxylate (CID 134393652) is tert-butyl 2-chloro-6-[3-[[1-(difluoromethyl)cyclopropyl]methoxy]pyrazol-1-yl]pyridine-3-carboxylate.
What is the SMILES notation for tert-butyl 2-chloro-6-[3-[[1-(difluoromethyl)cyclopropyl]methoxy]pyrazol-1-yl]pyridine-3-carboxylate?
The canonical SMILES for tert-butyl 2-chloro-6-[3-[[1-(difluoromethyl)cyclopropyl]methoxy]pyrazol-1-yl]pyridine-3-carboxylate is CC(C)(C)OC(=O)c1ccc(-n2ccc(OCC3(C(F)F)CC3)n2)nc1Cl.
What is the InChIKey of tert-butyl 2-chloro-6-[3-[[1-(difluoromethyl)cyclopropyl]methoxy]pyrazol-1-yl]pyridine-3-carboxylate?
The InChIKey is KYPJZIJEEGGLDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20ClF2N3O3/c1-17(2,3)27-15(25)11-4-5-12(22-14(11)19)24-9-6-13(23-24)26-10-18(7-8-18)16(20)21/h4-6,9,16H,7-8,10H2,1-3H3.
What are the key properties of tert-butyl 2-chloro-6-[3-[[1-(difluoromethyl)cyclopropyl]methoxy]pyrazol-1-yl]pyridine-3-carboxylate?
tert-butyl 2-chloro-6-[3-[[1-(difluoromethyl)cyclopropyl]methoxy]pyrazol-1-yl]pyridine-3-carboxylate has a molecular weight of 399.83 g/mol, XLogP of 4.30, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-chloro-6-[3-[[1-(difluoromethyl)cyclopropyl]methoxy]pyrazol-1-yl]pyridine-3-carboxylate is sourced from PubChem (CID 134393652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).