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

C25H28FN5O3 — CID 175952739

IUPACtert-butyl (7R)-7-(dimethylcarbamoyl)-2-(4-fluorophenyl)-3-pyridin-4-yl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate
SMILESCN(C)C(=O)[C@H]1CN(C(=O)OC(C)(C)C)Cc2c(-c3ccncc3)c(-c3ccc(F)cc3)nn21
InChIInChI=1S/C25H28FN5O3/c1-25(2,3)34-24(33)30-14-19-21(16-10-12-27-13-11-16)22(17-6-8-18(26)9-7-17)28-31(19)20(15-30)23(32)29(4)5/h6-13,20H,14-15H2,1-5H3/t20-/m1/s1
InChIKeyXMUQRKVQWMPFDZ-HXUWFJFHSA-N
MW465.53 g/mol
LogP4.13
Rot. Bonds3

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

tert-butyl (7R)-7-(dimethylcarbamoyl)-2-(4-fluorophenyl)-3-pyridin-4-yl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate (PubChem CID 175952739) has the molecular formula C25H28FN5O3 and a molecular weight of 465.53 g/mol. Its IUPAC name is tert-butyl (7R)-7-(dimethylcarbamoyl)-2-(4-fluorophenyl)-3-pyridin-4-yl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate.

Molecular Properties

Compound Nametert-butyl (7R)-7-(dimethylcarbamoyl)-2-(4-fluorophenyl)-3-pyridin-4-yl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate
PubChem CID175952739
Molecular FormulaC25H28FN5O3
Molecular Weight465.53 g/mol
Exact Mass465.22
IUPAC Nametert-butyl (7R)-7-(dimethylcarbamoyl)-2-(4-fluorophenyl)-3-pyridin-4-yl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate
SMILESCN(C)C(=O)[C@H]1CN(C(=O)OC(C)(C)C)Cc2c(-c3ccncc3)c(-c3ccc(F)cc3)nn21
InChIInChI=1S/C25H28FN5O3/c1-25(2,3)34-24(33)30-14-19-21(16-10-12-27-13-11-16)22(17-6-8-18(26)9-7-17)28-31(19)20(15-30)23(32)29(4)5/h6-13,20H,14-15H2,1-5H3/t20-/m1/s1
InChIKeyXMUQRKVQWMPFDZ-HXUWFJFHSA-N
XLogP4.13
TPSA80.56 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.53
LogP ≤ 54.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

tert-butyl 2-(4-fluorophenyl)-7-(hydroxymethyl)-3-pyridin-4-yl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate
CID 170568065
2-(4-fluorophenyl)-N,N-dimethyl-3-pyridin-4-yl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine-7-carboxamide;hydrochloride
CID 170327563
tert-butyl 5-(aminomethyl)-3-(4-fluorophenyl)-4-pyridin-4-ylpyrazole-1-carboxylate
CID 23588927
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
tert-butyl 2-(4-ethoxyphenyl)-3-pyridin-4-yl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate
CID 170328258
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-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
1-[2-(4-fluorophenyl)-3-pyridin-4-yl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]but-2-yn-1-one
CID 170327905
tert-butyl (6R)-2-(2-fluoro-1-benzothiophen-6-yl)-6-methyl-3-pyridin-4-yl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate
CID 175952756
1-[2-(4-methoxyphenyl)-7-methyl-3-pyridin-4-yl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]prop-2-en-1-one
CID 170327360
tert-butyl 3-(4-fluorophenyl)-4,6-dihydrotriazolo[1,5-a][1,4]benzodiazepine-5-carboxylate
CID 68780314

Frequently Asked Questions

What is the IUPAC name of tert-butyl (7R)-7-(dimethylcarbamoyl)-2-(4-fluorophenyl)-3-pyridin-4-yl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate?
The IUPAC name of 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) is tert-butyl (7R)-7-(dimethylcarbamoyl)-2-(4-fluorophenyl)-3-pyridin-4-yl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate.
What is the SMILES notation for tert-butyl (7R)-7-(dimethylcarbamoyl)-2-(4-fluorophenyl)-3-pyridin-4-yl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate?
The canonical SMILES for tert-butyl (7R)-7-(dimethylcarbamoyl)-2-(4-fluorophenyl)-3-pyridin-4-yl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate is CN(C)C(=O)[C@H]1CN(C(=O)OC(C)(C)C)Cc2c(-c3ccncc3)c(-c3ccc(F)cc3)nn21.
What is the InChIKey of tert-butyl (7R)-7-(dimethylcarbamoyl)-2-(4-fluorophenyl)-3-pyridin-4-yl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate?
The InChIKey is XMUQRKVQWMPFDZ-HXUWFJFHSA-N. The full InChI is InChI=1S/C25H28FN5O3/c1-25(2,3)34-24(33)30-14-19-21(16-10-12-27-13-11-16)22(17-6-8-18(26)9-7-17)28-31(19)20(15-30)23(32)29(4)5/h6-13,20H,14-15H2,1-5H3/t20-/m1/s1.
What are the key properties of tert-butyl (7R)-7-(dimethylcarbamoyl)-2-(4-fluorophenyl)-3-pyridin-4-yl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate?
tert-butyl (7R)-7-(dimethylcarbamoyl)-2-(4-fluorophenyl)-3-pyridin-4-yl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate has a molecular weight of 465.53 g/mol, XLogP of 4.13, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (7R)-7-(dimethylcarbamoyl)-2-(4-fluorophenyl)-3-pyridin-4-yl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate is sourced from PubChem (CID 175952739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).