tert-butyl 2-[4-(5-chloro-2-cyanophenyl)-5-cyclopropyl-2-oxo-1-pyridinyl]-3-(1-methylpyrazol-3-yl)propanoate

C26H27ClN4O3 — CID 118981661

IUPACtert-butyl 2-[4-(5-chloro-2-cyanophenyl)-5-cyclopropyl-2-oxo-1-pyridinyl]-3-(1-methylpyrazol-3-yl)propanoate
SMILESCn1ccc(CC(C(=O)OC(C)(C)C)n2cc(C3CC3)c(-c3cc(Cl)ccc3C#N)cc2=O)n1
InChIInChI=1S/C26H27ClN4O3/c1-26(2,3)34-25(33)23(12-19-9-10-30(4)29-19)31-15-22(16-5-6-16)21(13-24(31)32)20-11-18(27)8-7-17(20)14-28/h7-11,13,15-16,23H,5-6,12H2,1-4H3
InChIKeyAEYBYSZDICSNIS-UHFFFAOYSA-N
MW478.98 g/mol
LogP4.78
Rot. Bonds6

About tert-butyl 2-[4-(5-chloro-2-cyanophenyl)-5-cyclopropyl-2-oxo-1-pyridinyl]-3-(1-methylpyrazol-3-yl)propanoate

tert-butyl 2-[4-(5-chloro-2-cyanophenyl)-5-cyclopropyl-2-oxo-1-pyridinyl]-3-(1-methylpyrazol-3-yl)propanoate (PubChem CID 118981661) has the molecular formula C26H27ClN4O3 and a molecular weight of 478.98 g/mol. Its IUPAC name is tert-butyl 2-[4-(5-chloro-2-cyanophenyl)-5-cyclopropyl-2-oxo-1-pyridinyl]-3-(1-methylpyrazol-3-yl)propanoate.

Molecular Properties

Compound Nametert-butyl 2-[4-(5-chloro-2-cyanophenyl)-5-cyclopropyl-2-oxo-1-pyridinyl]-3-(1-methylpyrazol-3-yl)propanoate
PubChem CID118981661
Molecular FormulaC26H27ClN4O3
Molecular Weight478.98 g/mol
Exact Mass478.18
IUPAC Nametert-butyl 2-[4-(5-chloro-2-cyanophenyl)-5-cyclopropyl-2-oxo-1-pyridinyl]-3-(1-methylpyrazol-3-yl)propanoate
SMILESCn1ccc(CC(C(=O)OC(C)(C)C)n2cc(C3CC3)c(-c3cc(Cl)ccc3C#N)cc2=O)n1
InChIInChI=1S/C26H27ClN4O3/c1-26(2,3)34-25(33)23(12-19-9-10-30(4)29-19)31-15-22(16-5-6-16)21(13-24(31)32)20-11-18(27)8-7-17(20)14-28/h7-11,13,15-16,23H,5-6,12H2,1-4H3
InChIKeyAEYBYSZDICSNIS-UHFFFAOYSA-N
XLogP4.78
TPSA89.91 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.98
LogP ≤ 54.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[4-(5-chloro-2-cyanophenyl)-5-cyclopropyl-2-oxo-1-pyridinyl]-3-(1-methylpyrazol-3-yl)propanoate?
The IUPAC name of tert-butyl 2-[4-(5-chloro-2-cyanophenyl)-5-cyclopropyl-2-oxo-1-pyridinyl]-3-(1-methylpyrazol-3-yl)propanoate (CID 118981661) is tert-butyl 2-[4-(5-chloro-2-cyanophenyl)-5-cyclopropyl-2-oxo-1-pyridinyl]-3-(1-methylpyrazol-3-yl)propanoate.
What is the SMILES notation for tert-butyl 2-[4-(5-chloro-2-cyanophenyl)-5-cyclopropyl-2-oxo-1-pyridinyl]-3-(1-methylpyrazol-3-yl)propanoate?
The canonical SMILES for tert-butyl 2-[4-(5-chloro-2-cyanophenyl)-5-cyclopropyl-2-oxo-1-pyridinyl]-3-(1-methylpyrazol-3-yl)propanoate is Cn1ccc(CC(C(=O)OC(C)(C)C)n2cc(C3CC3)c(-c3cc(Cl)ccc3C#N)cc2=O)n1.
What is the InChIKey of tert-butyl 2-[4-(5-chloro-2-cyanophenyl)-5-cyclopropyl-2-oxo-1-pyridinyl]-3-(1-methylpyrazol-3-yl)propanoate?
The InChIKey is AEYBYSZDICSNIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27ClN4O3/c1-26(2,3)34-25(33)23(12-19-9-10-30(4)29-19)31-15-22(16-5-6-16)21(13-24(31)32)20-11-18(27)8-7-17(20)14-28/h7-11,13,15-16,23H,5-6,12H2,1-4H3.
What are the key properties of tert-butyl 2-[4-(5-chloro-2-cyanophenyl)-5-cyclopropyl-2-oxo-1-pyridinyl]-3-(1-methylpyrazol-3-yl)propanoate?
tert-butyl 2-[4-(5-chloro-2-cyanophenyl)-5-cyclopropyl-2-oxo-1-pyridinyl]-3-(1-methylpyrazol-3-yl)propanoate has a molecular weight of 478.98 g/mol, XLogP of 4.78, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[4-(5-chloro-2-cyanophenyl)-5-cyclopropyl-2-oxo-1-pyridinyl]-3-(1-methylpyrazol-3-yl)propanoate is sourced from PubChem (CID 118981661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).