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

C20H23ClF3N3O3 — CID 134393586

IUPACtert-butyl 2-chloro-6-[3-[2-[1-(trifluoromethyl)cyclopropyl]propoxy]pyrazol-1-yl]pyridine-3-carboxylate
SMILESCC(COc1ccn(-c2ccc(C(=O)OC(C)(C)C)c(Cl)n2)n1)C1(C(F)(F)F)CC1
InChIInChI=1S/C20H23ClF3N3O3/c1-12(19(8-9-19)20(22,23)24)11-29-15-7-10-27(26-15)14-6-5-13(16(21)25-14)17(28)30-18(2,3)4/h5-7,10,12H,8-9,11H2,1-4H3
InChIKeyQSDCVPWCLKTJFU-UHFFFAOYSA-N
MW445.87 g/mol
LogP5.23
Rot. Bonds6

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

tert-butyl 2-chloro-6-[3-[2-[1-(trifluoromethyl)cyclopropyl]propoxy]pyrazol-1-yl]pyridine-3-carboxylate (PubChem CID 134393586) has the molecular formula C20H23ClF3N3O3 and a molecular weight of 445.87 g/mol. Its IUPAC name is tert-butyl 2-chloro-6-[3-[2-[1-(trifluoromethyl)cyclopropyl]propoxy]pyrazol-1-yl]pyridine-3-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-chloro-6-[3-[2-[1-(trifluoromethyl)cyclopropyl]propoxy]pyrazol-1-yl]pyridine-3-carboxylate
PubChem CID134393586
Molecular FormulaC20H23ClF3N3O3
Molecular Weight445.87 g/mol
Exact Mass445.14
IUPAC Nametert-butyl 2-chloro-6-[3-[2-[1-(trifluoromethyl)cyclopropyl]propoxy]pyrazol-1-yl]pyridine-3-carboxylate
SMILESCC(COc1ccn(-c2ccc(C(=O)OC(C)(C)C)c(Cl)n2)n1)C1(C(F)(F)F)CC1
InChIInChI=1S/C20H23ClF3N3O3/c1-12(19(8-9-19)20(22,23)24)11-29-15-7-10-27(26-15)14-6-5-13(16(21)25-14)17(28)30-18(2,3)4/h5-7,10,12H,8-9,11H2,1-4H3
InChIKeyQSDCVPWCLKTJFU-UHFFFAOYSA-N
XLogP5.23
TPSA66.24 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.87
LogP ≤ 55.23
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-[2-[1-(trifluoromethyl)cyclopropyl]propoxy]pyrazol-1-yl]pyridine-3-carboxylate?
The IUPAC name of tert-butyl 2-chloro-6-[3-[2-[1-(trifluoromethyl)cyclopropyl]propoxy]pyrazol-1-yl]pyridine-3-carboxylate (CID 134393586) is tert-butyl 2-chloro-6-[3-[2-[1-(trifluoromethyl)cyclopropyl]propoxy]pyrazol-1-yl]pyridine-3-carboxylate.
What is the SMILES notation for tert-butyl 2-chloro-6-[3-[2-[1-(trifluoromethyl)cyclopropyl]propoxy]pyrazol-1-yl]pyridine-3-carboxylate?
The canonical SMILES for tert-butyl 2-chloro-6-[3-[2-[1-(trifluoromethyl)cyclopropyl]propoxy]pyrazol-1-yl]pyridine-3-carboxylate is CC(COc1ccn(-c2ccc(C(=O)OC(C)(C)C)c(Cl)n2)n1)C1(C(F)(F)F)CC1.
What is the InChIKey of tert-butyl 2-chloro-6-[3-[2-[1-(trifluoromethyl)cyclopropyl]propoxy]pyrazol-1-yl]pyridine-3-carboxylate?
The InChIKey is QSDCVPWCLKTJFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23ClF3N3O3/c1-12(19(8-9-19)20(22,23)24)11-29-15-7-10-27(26-15)14-6-5-13(16(21)25-14)17(28)30-18(2,3)4/h5-7,10,12H,8-9,11H2,1-4H3.
What are the key properties of tert-butyl 2-chloro-6-[3-[2-[1-(trifluoromethyl)cyclopropyl]propoxy]pyrazol-1-yl]pyridine-3-carboxylate?
tert-butyl 2-chloro-6-[3-[2-[1-(trifluoromethyl)cyclopropyl]propoxy]pyrazol-1-yl]pyridine-3-carboxylate has a molecular weight of 445.87 g/mol, XLogP of 5.23, 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-[2-[1-(trifluoromethyl)cyclopropyl]propoxy]pyrazol-1-yl]pyridine-3-carboxylate is sourced from PubChem (CID 134393586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).