tert-butyl 4-oxo-3-[4-[(4-propan-2-ylphenyl)methoxy]phenyl]-2-pyridin-4-yl-6,7-dihydropyrazolo[1,5-a]pyrazine-5-carboxylate

C32H34N4O4 — CID 118408001

IUPACtert-butyl 4-oxo-3-[4-[(4-propan-2-ylphenyl)methoxy]phenyl]-2-pyridin-4-yl-6,7-dihydropyrazolo[1,5-a]pyrazine-5-carboxylate
SMILESCC(C)c1ccc(COc2ccc(-c3c(-c4ccncc4)nn4c3C(=O)N(C(=O)OC(C)(C)C)CC4)cc2)cc1
InChIInChI=1S/C32H34N4O4/c1-21(2)23-8-6-22(7-9-23)20-39-26-12-10-24(11-13-26)27-28(25-14-16-33-17-15-25)34-36-19-18-35(30(37)29(27)36)31(38)40-32(3,4)5/h6-17,21H,18-20H2,1-5H3
InChIKeyKDRANCBPWIWKDE-UHFFFAOYSA-N
MW538.65 g/mol
LogP6.71
Rot. Bonds6

About tert-butyl 4-oxo-3-[4-[(4-propan-2-ylphenyl)methoxy]phenyl]-2-pyridin-4-yl-6,7-dihydropyrazolo[1,5-a]pyrazine-5-carboxylate

tert-butyl 4-oxo-3-[4-[(4-propan-2-ylphenyl)methoxy]phenyl]-2-pyridin-4-yl-6,7-dihydropyrazolo[1,5-a]pyrazine-5-carboxylate (PubChem CID 118408001) has the molecular formula C32H34N4O4 and a molecular weight of 538.65 g/mol. Its IUPAC name is tert-butyl 4-oxo-3-[4-[(4-propan-2-ylphenyl)methoxy]phenyl]-2-pyridin-4-yl-6,7-dihydropyrazolo[1,5-a]pyrazine-5-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-oxo-3-[4-[(4-propan-2-ylphenyl)methoxy]phenyl]-2-pyridin-4-yl-6,7-dihydropyrazolo[1,5-a]pyrazine-5-carboxylate
PubChem CID118408001
Molecular FormulaC32H34N4O4
Molecular Weight538.65 g/mol
Exact Mass538.26
IUPAC Nametert-butyl 4-oxo-3-[4-[(4-propan-2-ylphenyl)methoxy]phenyl]-2-pyridin-4-yl-6,7-dihydropyrazolo[1,5-a]pyrazine-5-carboxylate
SMILESCC(C)c1ccc(COc2ccc(-c3c(-c4ccncc4)nn4c3C(=O)N(C(=O)OC(C)(C)C)CC4)cc2)cc1
InChIInChI=1S/C32H34N4O4/c1-21(2)23-8-6-22(7-9-23)20-39-26-12-10-24(11-13-26)27-28(25-14-16-33-17-15-25)34-36-19-18-35(30(37)29(27)36)31(38)40-32(3,4)5/h6-17,21H,18-20H2,1-5H3
InChIKeyKDRANCBPWIWKDE-UHFFFAOYSA-N
XLogP6.71
TPSA86.55 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.65
LogP ≤ 56.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-oxo-3-[4-[(4-propan-2-ylphenyl)methoxy]phenyl]-2-pyridin-4-yl-6,7-dihydropyrazolo[1,5-a]pyrazine-5-carboxylate?
The IUPAC name of tert-butyl 4-oxo-3-[4-[(4-propan-2-ylphenyl)methoxy]phenyl]-2-pyridin-4-yl-6,7-dihydropyrazolo[1,5-a]pyrazine-5-carboxylate (CID 118408001) is tert-butyl 4-oxo-3-[4-[(4-propan-2-ylphenyl)methoxy]phenyl]-2-pyridin-4-yl-6,7-dihydropyrazolo[1,5-a]pyrazine-5-carboxylate.
What is the SMILES notation for tert-butyl 4-oxo-3-[4-[(4-propan-2-ylphenyl)methoxy]phenyl]-2-pyridin-4-yl-6,7-dihydropyrazolo[1,5-a]pyrazine-5-carboxylate?
The canonical SMILES for tert-butyl 4-oxo-3-[4-[(4-propan-2-ylphenyl)methoxy]phenyl]-2-pyridin-4-yl-6,7-dihydropyrazolo[1,5-a]pyrazine-5-carboxylate is CC(C)c1ccc(COc2ccc(-c3c(-c4ccncc4)nn4c3C(=O)N(C(=O)OC(C)(C)C)CC4)cc2)cc1.
What is the InChIKey of tert-butyl 4-oxo-3-[4-[(4-propan-2-ylphenyl)methoxy]phenyl]-2-pyridin-4-yl-6,7-dihydropyrazolo[1,5-a]pyrazine-5-carboxylate?
The InChIKey is KDRANCBPWIWKDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H34N4O4/c1-21(2)23-8-6-22(7-9-23)20-39-26-12-10-24(11-13-26)27-28(25-14-16-33-17-15-25)34-36-19-18-35(30(37)29(27)36)31(38)40-32(3,4)5/h6-17,21H,18-20H2,1-5H3.
What are the key properties of tert-butyl 4-oxo-3-[4-[(4-propan-2-ylphenyl)methoxy]phenyl]-2-pyridin-4-yl-6,7-dihydropyrazolo[1,5-a]pyrazine-5-carboxylate?
tert-butyl 4-oxo-3-[4-[(4-propan-2-ylphenyl)methoxy]phenyl]-2-pyridin-4-yl-6,7-dihydropyrazolo[1,5-a]pyrazine-5-carboxylate has a molecular weight of 538.65 g/mol, XLogP of 6.71, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-oxo-3-[4-[(4-propan-2-ylphenyl)methoxy]phenyl]-2-pyridin-4-yl-6,7-dihydropyrazolo[1,5-a]pyrazine-5-carboxylate is sourced from PubChem (CID 118408001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).