tert-butyl 3-carbamoyl-2-(3-chloro-4-fluorophenyl)-7-(2-hydroxyethyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate

C20H24ClFN4O4 — CID 118069376

IUPACtert-butyl 3-carbamoyl-2-(3-chloro-4-fluorophenyl)-7-(2-hydroxyethyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate
SMILESCC(C)(C)OC(=O)N1Cc2c(C(N)=O)c(-c3ccc(F)c(Cl)c3)nn2C(CCO)C1
InChIInChI=1S/C20H24ClFN4O4/c1-20(2,3)30-19(29)25-9-12(6-7-27)26-15(10-25)16(18(23)28)17(24-26)11-4-5-14(22)13(21)8-11/h4-5,8,12,27H,6-7,9-10H2,1-3H3,(H2,23,28)
InChIKeyBWCPZKJEDALLSS-UHFFFAOYSA-N
MW438.89 g/mol
LogP3.12
Rot. Bonds4

About tert-butyl 3-carbamoyl-2-(3-chloro-4-fluorophenyl)-7-(2-hydroxyethyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate

tert-butyl 3-carbamoyl-2-(3-chloro-4-fluorophenyl)-7-(2-hydroxyethyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate (PubChem CID 118069376) has the molecular formula C20H24ClFN4O4 and a molecular weight of 438.89 g/mol. Its IUPAC name is tert-butyl 3-carbamoyl-2-(3-chloro-4-fluorophenyl)-7-(2-hydroxyethyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-carbamoyl-2-(3-chloro-4-fluorophenyl)-7-(2-hydroxyethyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate
PubChem CID118069376
Molecular FormulaC20H24ClFN4O4
Molecular Weight438.89 g/mol
Exact Mass438.15
IUPAC Nametert-butyl 3-carbamoyl-2-(3-chloro-4-fluorophenyl)-7-(2-hydroxyethyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate
SMILESCC(C)(C)OC(=O)N1Cc2c(C(N)=O)c(-c3ccc(F)c(Cl)c3)nn2C(CCO)C1
InChIInChI=1S/C20H24ClFN4O4/c1-20(2,3)30-19(29)25-9-12(6-7-27)26-15(10-25)16(18(23)28)17(24-26)11-4-5-14(22)13(21)8-11/h4-5,8,12,27H,6-7,9-10H2,1-3H3,(H2,23,28)
InChIKeyBWCPZKJEDALLSS-UHFFFAOYSA-N
XLogP3.12
TPSA110.68 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.89
LogP ≤ 53.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

tert-butyl 3-carbamoyl-2-(4-fluoro-3-methylphenyl)-7-(hydroxymethyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate
CID 123657294
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 3-carbamoyl-2-(3-chloro-4-fluorophenyl)-7-[(cyclopropylamino)-hydroxymethyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate
CID 138749188
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
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
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
4-tert-butyl-2-(3-chloro-4-fluorophenyl)-7-(2-fluoroethyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3,5-dicarboxamide
CID 118061794
2-(3-chloro-4-fluorophenyl)-5-[2-(3,3-difluorocyclobutyl)acetyl]-7-(trifluoromethyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3-carboxamide
CID 157364092
tert-butyl 3-carbamoyl-2-(4-fluoro-3-methylphenyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate
CID 118085424
5-N-tert-butyl-2-(3-chloro-4-fluorophenyl)-7,7-bis(fluoromethyl)-4,6-dihydropyrazolo[1,5-a]pyrazine-3,5-dicarboxamide
CID 118071309

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-carbamoyl-2-(3-chloro-4-fluorophenyl)-7-(2-hydroxyethyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate?
The IUPAC name of 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) is tert-butyl 3-carbamoyl-2-(3-chloro-4-fluorophenyl)-7-(2-hydroxyethyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate.
What is the SMILES notation for tert-butyl 3-carbamoyl-2-(3-chloro-4-fluorophenyl)-7-(2-hydroxyethyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate?
The canonical SMILES for tert-butyl 3-carbamoyl-2-(3-chloro-4-fluorophenyl)-7-(2-hydroxyethyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate is CC(C)(C)OC(=O)N1Cc2c(C(N)=O)c(-c3ccc(F)c(Cl)c3)nn2C(CCO)C1.
What is the InChIKey of tert-butyl 3-carbamoyl-2-(3-chloro-4-fluorophenyl)-7-(2-hydroxyethyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate?
The InChIKey is BWCPZKJEDALLSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24ClFN4O4/c1-20(2,3)30-19(29)25-9-12(6-7-27)26-15(10-25)16(18(23)28)17(24-26)11-4-5-14(22)13(21)8-11/h4-5,8,12,27H,6-7,9-10H2,1-3H3,(H2,23,28).
What are the key properties of tert-butyl 3-carbamoyl-2-(3-chloro-4-fluorophenyl)-7-(2-hydroxyethyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate?
tert-butyl 3-carbamoyl-2-(3-chloro-4-fluorophenyl)-7-(2-hydroxyethyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate has a molecular weight of 438.89 g/mol, XLogP of 3.12, 4 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-(3-chloro-4-fluorophenyl)-7-(2-hydroxyethyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate is sourced from PubChem (CID 118069376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).