tert-butyl 2-chloro-6-[3-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrazol-1-yl]-3,4-dihydropyridine-3-carboxylate

C19H23ClF3N3O3 — CID 134398972

IUPACtert-butyl 2-chloro-6-[3-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrazol-1-yl]-3,4-dihydropyridine-3-carboxylate
SMILESCC(C)(C)OC(=O)C1CC=C(n2ccc(OCCC3(C(F)(F)F)CC3)n2)N=C1Cl
InChIInChI=1S/C19H23ClF3N3O3/c1-17(2,3)29-16(27)12-4-5-13(24-15(12)20)26-10-6-14(25-26)28-11-9-18(7-8-18)19(21,22)23/h5-6,10,12H,4,7-9,11H2,1-3H3
InChIKeyBBTWRJWEDKXKOU-UHFFFAOYSA-N
MW433.86 g/mol
LogP4.79
Rot. Bonds6

About tert-butyl 2-chloro-6-[3-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrazol-1-yl]-3,4-dihydropyridine-3-carboxylate

tert-butyl 2-chloro-6-[3-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrazol-1-yl]-3,4-dihydropyridine-3-carboxylate (PubChem CID 134398972) has the molecular formula C19H23ClF3N3O3 and a molecular weight of 433.86 g/mol. Its IUPAC name is tert-butyl 2-chloro-6-[3-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrazol-1-yl]-3,4-dihydropyridine-3-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-chloro-6-[3-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrazol-1-yl]-3,4-dihydropyridine-3-carboxylate
PubChem CID134398972
Molecular FormulaC19H23ClF3N3O3
Molecular Weight433.86 g/mol
Exact Mass433.14
IUPAC Nametert-butyl 2-chloro-6-[3-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrazol-1-yl]-3,4-dihydropyridine-3-carboxylate
SMILESCC(C)(C)OC(=O)C1CC=C(n2ccc(OCCC3(C(F)(F)F)CC3)n2)N=C1Cl
InChIInChI=1S/C19H23ClF3N3O3/c1-17(2,3)29-16(27)12-4-5-13(24-15(12)20)26-10-6-14(25-26)28-11-9-18(7-8-18)19(21,22)23/h5-6,10,12H,4,7-9,11H2,1-3H3
InChIKeyBBTWRJWEDKXKOU-UHFFFAOYSA-N
XLogP4.79
TPSA65.71 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.86
LogP ≤ 54.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-chloro-6-[3-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrazol-1-yl]-3,4-dihydropyridine-3-carboxylate?
The IUPAC name of tert-butyl 2-chloro-6-[3-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrazol-1-yl]-3,4-dihydropyridine-3-carboxylate (CID 134398972) is tert-butyl 2-chloro-6-[3-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrazol-1-yl]-3,4-dihydropyridine-3-carboxylate.
What is the SMILES notation for tert-butyl 2-chloro-6-[3-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrazol-1-yl]-3,4-dihydropyridine-3-carboxylate?
The canonical SMILES for tert-butyl 2-chloro-6-[3-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrazol-1-yl]-3,4-dihydropyridine-3-carboxylate is CC(C)(C)OC(=O)C1CC=C(n2ccc(OCCC3(C(F)(F)F)CC3)n2)N=C1Cl.
What is the InChIKey of tert-butyl 2-chloro-6-[3-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrazol-1-yl]-3,4-dihydropyridine-3-carboxylate?
The InChIKey is BBTWRJWEDKXKOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23ClF3N3O3/c1-17(2,3)29-16(27)12-4-5-13(24-15(12)20)26-10-6-14(25-26)28-11-9-18(7-8-18)19(21,22)23/h5-6,10,12H,4,7-9,11H2,1-3H3.
What are the key properties of tert-butyl 2-chloro-6-[3-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrazol-1-yl]-3,4-dihydropyridine-3-carboxylate?
tert-butyl 2-chloro-6-[3-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrazol-1-yl]-3,4-dihydropyridine-3-carboxylate has a molecular weight of 433.86 g/mol, XLogP of 4.79, 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]ethoxy]pyrazol-1-yl]-3,4-dihydropyridine-3-carboxylate is sourced from PubChem (CID 134398972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).