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

C18H23N3O2 — CID 171367748

IUPACtert-butyl 2-(4-methylphenyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate
SMILESCc1ccc(-c2cc3n(n2)CCN(C(=O)OC(C)(C)C)C3)cc1
InChIInChI=1S/C18H23N3O2/c1-13-5-7-14(8-6-13)16-11-15-12-20(9-10-21(15)19-16)17(22)23-18(2,3)4/h5-8,11H,9-10,12H2,1-4H3
InChIKeyQWRQLCFJQHYPPD-UHFFFAOYSA-N
MW313.40 g/mol
LogP3.61
Rot. Bonds1

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

tert-butyl 2-(4-methylphenyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate (PubChem CID 171367748) has the molecular formula C18H23N3O2 and a molecular weight of 313.40 g/mol. Its IUPAC name is tert-butyl 2-(4-methylphenyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-(4-methylphenyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate
PubChem CID171367748
Molecular FormulaC18H23N3O2
Molecular Weight313.40 g/mol
Exact Mass313.18
IUPAC Nametert-butyl 2-(4-methylphenyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate
SMILESCc1ccc(-c2cc3n(n2)CCN(C(=O)OC(C)(C)C)C3)cc1
InChIInChI=1S/C18H23N3O2/c1-13-5-7-14(8-6-13)16-11-15-12-20(9-10-21(15)19-16)17(22)23-18(2,3)4/h5-8,11H,9-10,12H2,1-4H3
InChIKeyQWRQLCFJQHYPPD-UHFFFAOYSA-N
XLogP3.61
TPSA47.36 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.40
LogP ≤ 53.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl 2-iodo-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate
CID 121229919
tert-butyl 2-(4-chloro-2-fluorophenyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate
CID 170327871
tert-butyl 2-(chloromethyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate
CID 130114897
tert-butyl 3-bromo-2-(3-methoxyphenyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate;tert-butyl 2-(3-methoxyphenyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate
CID 175952923
tert-butyl 2-anilino-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate
CID 170328009
tert-butyl (6S)-2-(4-chlorophenyl)-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate
CID 170568015
5-O-tert-butyl 2-O-ethyl 4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2,5-dicarboxylate
CID 124518597
tert-butyl (6R)-6-methyl-2-[4-(trifluoromethyl)phenyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate
CID 170567981
tert-butyl 6,7-dihydro-4H-triazolo[1,5-a]pyrazine-5-carboxylate
CID 56972866
tert-butyl 2-methylsulfanyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxylate
CID 169145324
tert-butyl 2-[bis(trideuteriomethyl)carbamoyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxylate
CID 176852994
4-O-tert-butyl 1-O-(4-methylphenyl) piperazine-1,4-dicarboxylate
CID 89003645

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-(4-methylphenyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate?
The IUPAC name of tert-butyl 2-(4-methylphenyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate (CID 171367748) is tert-butyl 2-(4-methylphenyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate.
What is the SMILES notation for tert-butyl 2-(4-methylphenyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate?
The canonical SMILES for tert-butyl 2-(4-methylphenyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate is Cc1ccc(-c2cc3n(n2)CCN(C(=O)OC(C)(C)C)C3)cc1.
What is the InChIKey of tert-butyl 2-(4-methylphenyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate?
The InChIKey is QWRQLCFJQHYPPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N3O2/c1-13-5-7-14(8-6-13)16-11-15-12-20(9-10-21(15)19-16)17(22)23-18(2,3)4/h5-8,11H,9-10,12H2,1-4H3.
What are the key properties of tert-butyl 2-(4-methylphenyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate?
tert-butyl 2-(4-methylphenyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate has a molecular weight of 313.40 g/mol, XLogP of 3.61, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-(4-methylphenyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate is sourced from PubChem (CID 171367748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).