tert-butyl 3-[[2-(1-cyanocyclobutyl)acetyl]oxymethyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate

C19H26N4O4 — CID 166262642

IUPACtert-butyl 3-[[2-(1-cyanocyclobutyl)acetyl]oxymethyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate
SMILESCC(C)(C)OC(=O)N1CCn2ncc(COC(=O)CC3(C#N)CCC3)c2C1
InChIInChI=1S/C19H26N4O4/c1-18(2,3)27-17(25)22-7-8-23-15(11-22)14(10-21-23)12-26-16(24)9-19(13-20)5-4-6-19/h10H,4-9,11-12H2,1-3H3
InChIKeyURRFOGPVTNCHIP-UHFFFAOYSA-N
MW374.44 g/mol
LogP2.76
Rot. Bonds4

About tert-butyl 3-[[2-(1-cyanocyclobutyl)acetyl]oxymethyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate

tert-butyl 3-[[2-(1-cyanocyclobutyl)acetyl]oxymethyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate (PubChem CID 166262642) has the molecular formula C19H26N4O4 and a molecular weight of 374.44 g/mol. Its IUPAC name is tert-butyl 3-[[2-(1-cyanocyclobutyl)acetyl]oxymethyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[[2-(1-cyanocyclobutyl)acetyl]oxymethyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate
PubChem CID166262642
Molecular FormulaC19H26N4O4
Molecular Weight374.44 g/mol
Exact Mass374.20
IUPAC Nametert-butyl 3-[[2-(1-cyanocyclobutyl)acetyl]oxymethyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate
SMILESCC(C)(C)OC(=O)N1CCn2ncc(COC(=O)CC3(C#N)CCC3)c2C1
InChIInChI=1S/C19H26N4O4/c1-18(2,3)27-17(25)22-7-8-23-15(11-22)14(10-21-23)12-26-16(24)9-19(13-20)5-4-6-19/h10H,4-9,11-12H2,1-3H3
InChIKeyURRFOGPVTNCHIP-UHFFFAOYSA-N
XLogP2.76
TPSA97.45 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.44
LogP ≤ 52.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

tert-butyl 3-ethyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate
CID 169193876
tert-butyl 3-(aminomethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxylate
CID 165367461
[5-[(2-methylpropan-2-yl)oxycarbonyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-3-yl]boronic acid
CID 163323414
tert-butyl 3-cyclopentyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate
CID 121484167
tert-butyl 3-carbamoyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxylate
CID 170622419
tert-butyl 3-(2-aminopyrimidin-5-yl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate
CID 154867794
tert-butyl 3-(5,5-dimethyl-2-oxo-1,3-oxazolidin-3-yl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate
CID 152614592
tert-butyl 3-(bromomethyl)-3-cyanopiperidine-1-carboxylate
CID 130067972
2-[4-[1-[methyl-[5-[(2-methylpropan-2-yl)oxycarbonyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3-carbonyl]amino]cyclopropyl]phenyl]acetic acid
CID 155260057
tert-butyl 3-(1-methyltriazol-4-yl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate
CID 167830699
tert-butyl 3-(6,6-difluoro-3-azabicyclo[3.1.0]hexane-3-carbonyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate;6,6-difluoro-3-azabicyclo[3.1.0]hexane;5-[(2-methylpropan-2-yl)oxycarbonyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3-carboxylic acid;hydrochloride
CID 167678210
tert-butyl 3-(aminomethyl)-6,7-dihydro-4H-triazolo[1,5-a]pyrazine-5-carboxylate
CID 83854645

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[[2-(1-cyanocyclobutyl)acetyl]oxymethyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate?
The IUPAC name of tert-butyl 3-[[2-(1-cyanocyclobutyl)acetyl]oxymethyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate (CID 166262642) is tert-butyl 3-[[2-(1-cyanocyclobutyl)acetyl]oxymethyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate.
What is the SMILES notation for tert-butyl 3-[[2-(1-cyanocyclobutyl)acetyl]oxymethyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate?
The canonical SMILES for tert-butyl 3-[[2-(1-cyanocyclobutyl)acetyl]oxymethyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate is CC(C)(C)OC(=O)N1CCn2ncc(COC(=O)CC3(C#N)CCC3)c2C1.
What is the InChIKey of tert-butyl 3-[[2-(1-cyanocyclobutyl)acetyl]oxymethyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate?
The InChIKey is URRFOGPVTNCHIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26N4O4/c1-18(2,3)27-17(25)22-7-8-23-15(11-22)14(10-21-23)12-26-16(24)9-19(13-20)5-4-6-19/h10H,4-9,11-12H2,1-3H3.
What are the key properties of tert-butyl 3-[[2-(1-cyanocyclobutyl)acetyl]oxymethyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate?
tert-butyl 3-[[2-(1-cyanocyclobutyl)acetyl]oxymethyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate has a molecular weight of 374.44 g/mol, XLogP of 2.76, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[[2-(1-cyanocyclobutyl)acetyl]oxymethyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate is sourced from PubChem (CID 166262642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).