tert-butyl 2-(4-fluorophenyl)-7-(hydroxymethyl)-3-pyridin-4-yl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate

C23H25FN4O3 — CID 170568065

IUPACtert-butyl 2-(4-fluorophenyl)-7-(hydroxymethyl)-3-pyridin-4-yl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate
SMILESCC(C)(C)OC(=O)N1Cc2c(-c3ccncc3)c(-c3ccc(F)cc3)nn2C(CO)C1
InChIInChI=1S/C23H25FN4O3/c1-23(2,3)31-22(30)27-12-18(14-29)28-19(13-27)20(15-8-10-25-11-9-15)21(26-28)16-4-6-17(24)7-5-16/h4-11,18,29H,12-14H2,1-3H3
InChIKeyWHKGADSHGIZASQ-UHFFFAOYSA-N
MW424.48 g/mol
LogP4.04
Rot. Bonds3

About tert-butyl 2-(4-fluorophenyl)-7-(hydroxymethyl)-3-pyridin-4-yl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate

tert-butyl 2-(4-fluorophenyl)-7-(hydroxymethyl)-3-pyridin-4-yl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate (PubChem CID 170568065) has the molecular formula C23H25FN4O3 and a molecular weight of 424.48 g/mol. Its IUPAC name is tert-butyl 2-(4-fluorophenyl)-7-(hydroxymethyl)-3-pyridin-4-yl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-(4-fluorophenyl)-7-(hydroxymethyl)-3-pyridin-4-yl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate
PubChem CID170568065
Molecular FormulaC23H25FN4O3
Molecular Weight424.48 g/mol
Exact Mass424.19
IUPAC Nametert-butyl 2-(4-fluorophenyl)-7-(hydroxymethyl)-3-pyridin-4-yl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate
SMILESCC(C)(C)OC(=O)N1Cc2c(-c3ccncc3)c(-c3ccc(F)cc3)nn2C(CO)C1
InChIInChI=1S/C23H25FN4O3/c1-23(2,3)31-22(30)27-12-18(14-29)28-19(13-27)20(15-8-10-25-11-9-15)21(26-28)16-4-6-17(24)7-5-16/h4-11,18,29H,12-14H2,1-3H3
InChIKeyWHKGADSHGIZASQ-UHFFFAOYSA-N
XLogP4.04
TPSA80.48 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.48
LogP ≤ 54.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

tert-butyl (7R)-7-(dimethylcarbamoyl)-2-(4-fluorophenyl)-3-pyridin-4-yl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate
CID 175952739
tert-butyl 3-carbamoyl-2-(4-fluoro-3-methylphenyl)-7-(hydroxymethyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate
CID 123657294
2-[(7R)-5-[(E)-4-(dimethylamino)but-2-enoyl]-2-(4-fluorophenyl)-3-pyridin-4-yl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-7-yl]acetamide
CID 175952583
2-[5-[(E)-4-(dimethylamino)but-2-enoyl]-2-(4-fluorophenyl)-3-pyridin-4-yl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-7-yl]-N,N-dimethylacetamide
CID 170327573
tert-butyl 5-(aminomethyl)-3-(4-fluorophenyl)-4-pyridin-4-ylpyrazole-1-carboxylate
CID 23588927
tert-butyl 2-(4-ethoxyphenyl)-3-pyridin-4-yl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate
CID 170328258
7-(hydroxymethyl)-2-iodo-5-[(2-methylpropan-2-yl)oxycarbonyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3-carboxylic acid
CID 118061802
tert-butyl 2-(3-fluoro-4-methoxyphenyl)-3-pyridin-4-yl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate
CID 170327533
tert-butyl 3-carbamoyl-2-(3-chloro-4-fluorophenyl)-7-(2-hydroxyethyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate
CID 118069376
tert-butyl 3-pyridin-4-yl-2-[6-(trifluoromethyl)-3-pyridinyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate
CID 170327843
tert-butyl (6R)-2-(4-methoxyphenyl)-6-methyl-3-pyridin-4-yl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate
CID 175952783
tert-butyl 4-[5-[1-(4-fluorophenyl)ethenyl]pyrimidin-2-yl]-3-(hydroxymethyl)piperazine-1-carboxylate
CID 118023329

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-(4-fluorophenyl)-7-(hydroxymethyl)-3-pyridin-4-yl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate?
The IUPAC name of tert-butyl 2-(4-fluorophenyl)-7-(hydroxymethyl)-3-pyridin-4-yl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate (CID 170568065) is tert-butyl 2-(4-fluorophenyl)-7-(hydroxymethyl)-3-pyridin-4-yl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate.
What is the SMILES notation for tert-butyl 2-(4-fluorophenyl)-7-(hydroxymethyl)-3-pyridin-4-yl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate?
The canonical SMILES for tert-butyl 2-(4-fluorophenyl)-7-(hydroxymethyl)-3-pyridin-4-yl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate is CC(C)(C)OC(=O)N1Cc2c(-c3ccncc3)c(-c3ccc(F)cc3)nn2C(CO)C1.
What is the InChIKey of tert-butyl 2-(4-fluorophenyl)-7-(hydroxymethyl)-3-pyridin-4-yl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate?
The InChIKey is WHKGADSHGIZASQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25FN4O3/c1-23(2,3)31-22(30)27-12-18(14-29)28-19(13-27)20(15-8-10-25-11-9-15)21(26-28)16-4-6-17(24)7-5-16/h4-11,18,29H,12-14H2,1-3H3.
What are the key properties of tert-butyl 2-(4-fluorophenyl)-7-(hydroxymethyl)-3-pyridin-4-yl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate?
tert-butyl 2-(4-fluorophenyl)-7-(hydroxymethyl)-3-pyridin-4-yl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate has a molecular weight of 424.48 g/mol, XLogP of 4.04, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-(4-fluorophenyl)-7-(hydroxymethyl)-3-pyridin-4-yl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate is sourced from PubChem (CID 170568065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).