tert-butyl 3-carbamoyl-2-(4-fluoro-3-methylphenyl)-7-(hydroxymethyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate

C20H25FN4O4 — CID 123657294

IUPACtert-butyl 3-carbamoyl-2-(4-fluoro-3-methylphenyl)-7-(hydroxymethyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate
SMILESCc1cc(-c2nn3c(c2C(N)=O)CN(C(=O)OC(C)(C)C)CC3CO)ccc1F
InChIInChI=1S/C20H25FN4O4/c1-11-7-12(5-6-14(11)21)17-16(18(22)27)15-9-24(19(28)29-20(2,3)4)8-13(10-26)25(15)23-17/h5-7,13,26H,8-10H2,1-4H3,(H2,22,27)
InChIKeyNRHUJSRXJIKHIN-UHFFFAOYSA-N
MW404.44 g/mol
LogP2.38
Rot. Bonds3

About tert-butyl 3-carbamoyl-2-(4-fluoro-3-methylphenyl)-7-(hydroxymethyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate

tert-butyl 3-carbamoyl-2-(4-fluoro-3-methylphenyl)-7-(hydroxymethyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate (PubChem CID 123657294) has the molecular formula C20H25FN4O4 and a molecular weight of 404.44 g/mol. Its IUPAC name is tert-butyl 3-carbamoyl-2-(4-fluoro-3-methylphenyl)-7-(hydroxymethyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-carbamoyl-2-(4-fluoro-3-methylphenyl)-7-(hydroxymethyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate
PubChem CID123657294
Molecular FormulaC20H25FN4O4
Molecular Weight404.44 g/mol
Exact Mass404.19
IUPAC Nametert-butyl 3-carbamoyl-2-(4-fluoro-3-methylphenyl)-7-(hydroxymethyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate
SMILESCc1cc(-c2nn3c(c2C(N)=O)CN(C(=O)OC(C)(C)C)CC3CO)ccc1F
InChIInChI=1S/C20H25FN4O4/c1-11-7-12(5-6-14(11)21)17-16(18(22)27)15-9-24(19(28)29-20(2,3)4)8-13(10-26)25(15)23-17/h5-7,13,26H,8-10H2,1-4H3,(H2,22,27)
InChIKeyNRHUJSRXJIKHIN-UHFFFAOYSA-N
XLogP2.38
TPSA110.68 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.44
LogP ≤ 52.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

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-carbamoyl-2-(4-fluoro-3-methylphenyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate
CID 118085424
tert-butyl 7-butyl-3-carbamoyl-2-(3-chloro-4-ethylphenyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate
CID 118085466
tert-butyl 2-(4-fluorophenyl)-7-(hydroxymethyl)-3-pyridin-4-yl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate
CID 170568065
tert-butyl 3-carbamoyl-2-(3-chloro-4-fluorophenyl)-7-[(cyclopropylamino)-hydroxymethyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate
CID 138749188
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 3-carbamoyl-2-(3-chloro-4-fluorophenyl)-1',1'-difluorospiro[4,6-dihydropyrazolo[1,5-a]pyrazine-7,3'-cyclobutane]-5-carboxylate
CID 118069373
(7R)-2-(3-chloro-4-fluorophenyl)-5-[2-(3,3-difluorocyclobutyl)acetyl]-7-(fluoromethyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3-carboxamide
CID 147242091
tert-butyl 3-carbamoyl-2-(3-chloro-4-fluorophenyl)-9,9-difluoro-4,6,7,8,10,11-hexahydropyrazolo[1,5-a][1,4]diazecine-5-carboxylate
CID 123441722
5-N-(3-fluoro-1,3-dimethylcyclobutyl)-2-(4-fluoro-3-methylphenyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3,5-dicarboxamide
CID 163856319
5-N-tert-butyl-2-(3-chloro-4-fluorophenyl)-7-N-cyclopropyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3,5,7-tricarboxamide
CID 118071147
2-(3-chloro-4-fluorophenyl)-7-(2-cyclopropylacetyl)-5-(3,3-dimethylbutanoyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3-carboxamide
CID 153250527

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-carbamoyl-2-(4-fluoro-3-methylphenyl)-7-(hydroxymethyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate?
The IUPAC name of tert-butyl 3-carbamoyl-2-(4-fluoro-3-methylphenyl)-7-(hydroxymethyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate (CID 123657294) is tert-butyl 3-carbamoyl-2-(4-fluoro-3-methylphenyl)-7-(hydroxymethyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate.
What is the SMILES notation for tert-butyl 3-carbamoyl-2-(4-fluoro-3-methylphenyl)-7-(hydroxymethyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate?
The canonical SMILES for tert-butyl 3-carbamoyl-2-(4-fluoro-3-methylphenyl)-7-(hydroxymethyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate is Cc1cc(-c2nn3c(c2C(N)=O)CN(C(=O)OC(C)(C)C)CC3CO)ccc1F.
What is the InChIKey of tert-butyl 3-carbamoyl-2-(4-fluoro-3-methylphenyl)-7-(hydroxymethyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate?
The InChIKey is NRHUJSRXJIKHIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25FN4O4/c1-11-7-12(5-6-14(11)21)17-16(18(22)27)15-9-24(19(28)29-20(2,3)4)8-13(10-26)25(15)23-17/h5-7,13,26H,8-10H2,1-4H3,(H2,22,27).
What are the key properties of tert-butyl 3-carbamoyl-2-(4-fluoro-3-methylphenyl)-7-(hydroxymethyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate?
tert-butyl 3-carbamoyl-2-(4-fluoro-3-methylphenyl)-7-(hydroxymethyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate has a molecular weight of 404.44 g/mol, XLogP of 2.38, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-carbamoyl-2-(4-fluoro-3-methylphenyl)-7-(hydroxymethyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate is sourced from PubChem (CID 123657294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).