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

C18H22ClN3O2 — CID 170568015

IUPACtert-butyl (6S)-2-(4-chlorophenyl)-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate
SMILESC[C@H]1Cn2nc(-c3ccc(Cl)cc3)cc2CN1C(=O)OC(C)(C)C
InChIInChI=1S/C18H22ClN3O2/c1-12-10-22-15(11-21(12)17(23)24-18(2,3)4)9-16(20-22)13-5-7-14(19)8-6-13/h5-9,12H,10-11H2,1-4H3/t12-/m0/s1
InChIKeyQIKAMJRSDOWKCZ-LBPRGKRZSA-N
MW347.85 g/mol
LogP4.34
Rot. Bonds1

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

tert-butyl (6S)-2-(4-chlorophenyl)-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate (PubChem CID 170568015) has the molecular formula C18H22ClN3O2 and a molecular weight of 347.85 g/mol. Its IUPAC name is tert-butyl (6S)-2-(4-chlorophenyl)-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate.

Molecular Properties

Compound Nametert-butyl (6S)-2-(4-chlorophenyl)-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate
PubChem CID170568015
Molecular FormulaC18H22ClN3O2
Molecular Weight347.85 g/mol
Exact Mass347.14
IUPAC Nametert-butyl (6S)-2-(4-chlorophenyl)-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate
SMILESC[C@H]1Cn2nc(-c3ccc(Cl)cc3)cc2CN1C(=O)OC(C)(C)C
InChIInChI=1S/C18H22ClN3O2/c1-12-10-22-15(11-21(12)17(23)24-18(2,3)4)9-16(20-22)13-5-7-14(19)8-6-13/h5-9,12H,10-11H2,1-4H3/t12-/m0/s1
InChIKeyQIKAMJRSDOWKCZ-LBPRGKRZSA-N
XLogP4.34
TPSA47.36 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.85
LogP ≤ 54.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze tert-butyl (6S)-2-(4-chlorophenyl)-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate with MolForge

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Related Compounds

tert-butyl (6R)-6-methyl-2-[4-(trifluoromethyl)phenyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate
CID 170567981
6-methyl-5-[(2-methylpropan-2-yl)oxycarbonyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-2-carboxylic acid
CID 91812071
tert-butyl (6S)-2-bromo-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate
CID 170568083
tert-butyl 2-(4-methylphenyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate
CID 171367748
tert-butyl (6S)-3-iodo-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate
CID 121483852
tert-butyl (2S,5S)-4-[bis(4-chlorophenyl)methyl]-2,5-dimethylpiperazine-1-carboxylate
CID 175933152
tert-butyl 2-(4-chloro-2-fluorophenyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate
CID 170327871
tert-butyl 2-[7-[(3E)-2,4-difluorobuta-1,3-dienyl]-4-oxo-5H-thieno[3,2-c]pyridin-6-yl]-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate
CID 169136436
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
(6S)-2-(4-chlorophenyl)-3-iodo-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylic acid
CID 170327586
tert-butyl 4-(2-chloro-4-pyridinyl)-2-methylpiperazine-1-carboxylate
CID 87693783
(3S)-6-chloro-2-[(2-methylpropan-2-yl)oxycarbonyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 46900441

Frequently Asked Questions

What is the IUPAC name of tert-butyl (6S)-2-(4-chlorophenyl)-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate?
The IUPAC name of tert-butyl (6S)-2-(4-chlorophenyl)-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate (CID 170568015) is tert-butyl (6S)-2-(4-chlorophenyl)-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate.
What is the SMILES notation for tert-butyl (6S)-2-(4-chlorophenyl)-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate?
The canonical SMILES for tert-butyl (6S)-2-(4-chlorophenyl)-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate is C[C@H]1Cn2nc(-c3ccc(Cl)cc3)cc2CN1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (6S)-2-(4-chlorophenyl)-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate?
The InChIKey is QIKAMJRSDOWKCZ-LBPRGKRZSA-N. The full InChI is InChI=1S/C18H22ClN3O2/c1-12-10-22-15(11-21(12)17(23)24-18(2,3)4)9-16(20-22)13-5-7-14(19)8-6-13/h5-9,12H,10-11H2,1-4H3/t12-/m0/s1.
What are the key properties of tert-butyl (6S)-2-(4-chlorophenyl)-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate?
tert-butyl (6S)-2-(4-chlorophenyl)-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate has a molecular weight of 347.85 g/mol, XLogP of 4.34, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (6S)-2-(4-chlorophenyl)-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate is sourced from PubChem (CID 170568015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).