1-[2-(3-aminocyclobutyl)pyrazol-3-yl]ethanol;tert-butyl N-[3-(5-acetylpyrazol-1-yl)cyclobutyl]carbamate;tert-butyl N-[3-[5-(1-hydroxyethyl)pyrazol-1-yl]cyclobutyl]carbamate;deuterioethane;oxolane;hydrochloride

C43H74ClN9O8 — CID 161100507

IUPAC1-[2-(3-aminocyclobutyl)pyrazol-3-yl]ethanol;tert-butyl N-[3-(5-acetylpyrazol-1-yl)cyclobutyl]carbamate;tert-butyl N-[3-[5-(1-hydroxyethyl)pyrazol-1-yl]cyclobutyl]carbamate;deuterioethane;oxolane;hydrochloride
SMILESC1CCOC1.CC(=O)c1ccnn1C1CC(NC(=O)OC(C)(C)C)C1.CC(O)c1ccnn1C1CC(N)C1.CC(O)c1ccnn1C1CC(NC(=O)OC(C)(C)C)C1.Cl.[2H]CC
InChIInChI=1S/C14H23N3O3.C14H21N3O3.C9H15N3O.C4H8O.C2H6.ClH/c2*1-9(18)12-5-6-15-17(12)11-7-10(8-11)16-13(19)20-14(2,3)4;1-6(13)9-2-3-11-12(9)8-4-7(10)5-8;1-2-4-5-3-1;1-2;/h5-6,9-11,18H,7-8H2,1-4H3,(H,16,19);5-6,10-11H,7-8H2,1-4H3,(H,16,19);2-3,6-8,13H,4-5,10H2,1H3;1-4H2;1-2H3;1H/i;;;;1D;
InChIKeyBMHPDSKNUBEDOV-YGJXFZMTSA-N
MW881.58 g/mol
LogP7.32
Rot. Bonds8

About 1-[2-(3-aminocyclobutyl)pyrazol-3-yl]ethanol;tert-butyl N-[3-(5-acetylpyrazol-1-yl)cyclobutyl]carbamate;tert-butyl N-[3-[5-(1-hydroxyethyl)pyrazol-1-yl]cyclobutyl]carbamate;deuterioethane;oxolane;hydrochloride

1-[2-(3-aminocyclobutyl)pyrazol-3-yl]ethanol;tert-butyl N-[3-(5-acetylpyrazol-1-yl)cyclobutyl]carbamate;tert-butyl N-[3-[5-(1-hydroxyethyl)pyrazol-1-yl]cyclobutyl]carbamate;deuterioethane;oxolane;hydrochloride (PubChem CID 161100507) has the molecular formula C43H74ClN9O8 and a molecular weight of 881.58 g/mol. Its IUPAC name is 1-[2-(3-aminocyclobutyl)pyrazol-3-yl]ethanol;tert-butyl N-[3-(5-acetylpyrazol-1-yl)cyclobutyl]carbamate;tert-butyl N-[3-[5-(1-hydroxyethyl)pyrazol-1-yl]cyclobutyl]carbamate;deuterioethane;oxolane;hydrochloride.

Molecular Properties

Compound Name1-[2-(3-aminocyclobutyl)pyrazol-3-yl]ethanol;tert-butyl N-[3-(5-acetylpyrazol-1-yl)cyclobutyl]carbamate;tert-butyl N-[3-[5-(1-hydroxyethyl)pyrazol-1-yl]cyclobutyl]carbamate;deuterioethane;oxolane;hydrochloride
PubChem CID161100507
Molecular FormulaC43H74ClN9O8
Molecular Weight881.58 g/mol
Exact Mass880.54
IUPAC Name1-[2-(3-aminocyclobutyl)pyrazol-3-yl]ethanol;tert-butyl N-[3-(5-acetylpyrazol-1-yl)cyclobutyl]carbamate;tert-butyl N-[3-[5-(1-hydroxyethyl)pyrazol-1-yl]cyclobutyl]carbamate;deuterioethane;oxolane;hydrochloride
SMILESC1CCOC1.CC(=O)c1ccnn1C1CC(NC(=O)OC(C)(C)C)C1.CC(O)c1ccnn1C1CC(N)C1.CC(O)c1ccnn1C1CC(NC(=O)OC(C)(C)C)C1.Cl.[2H]CC
InChIInChI=1S/C14H23N3O3.C14H21N3O3.C9H15N3O.C4H8O.C2H6.ClH/c2*1-9(18)12-5-6-15-17(12)11-7-10(8-11)16-13(19)20-14(2,3)4;1-6(13)9-2-3-11-12(9)8-4-7(10)5-8;1-2-4-5-3-1;1-2;/h5-6,9-11,18H,7-8H2,1-4H3,(H,16,19);5-6,10-11H,7-8H2,1-4H3,(H,16,19);2-3,6-8,13H,4-5,10H2,1H3;1-4H2;1-2H3;1H/i;;;;1D;
InChIKeyBMHPDSKNUBEDOV-YGJXFZMTSA-N
XLogP7.32
TPSA222.90 Ų
H-Bond Donors5
H-Bond Acceptors15
Rotatable Bonds8
Heavy Atoms61
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500881.58
LogP ≤ 57.32
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1015

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Related Compounds

tert-butyl N-(3-aminocyclopentyl)carbamate;hydrochloride
CID 45156792
tert-butyl N-[(1S,3S)-3-[(5-cyclopentylpyrazolo[1,5-a]pyrimidin-7-yl)amino]cyclopentyl]carbamate;sulfane;trans-(1S,3S)-3-N-(5-cyclopentylpyrazolo[1,5-a]pyrimidin-7-yl)cyclopentane-1,3-diamine;hydrochloride
CID 160739368
tert-butyl N-[(1R)-3-aminocyclohexyl]carbamate
CID 148734897
tert-butyl N-[(1S,3S)-3-[(5-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl)amino]cyclopentyl]carbamate;sulfane;trans-(1S,3S)-3-N-(5-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl)cyclopentane-1,3-diamine;hydrochloride
CID 163835654
tert-butyl N-(3-hydroxycyclobutyl)carbamate;tert-butyl N-(3-pyrimidin-2-yloxycyclobutyl)carbamate;3-pyrimidin-2-yloxycyclobutan-1-amine
CID 159693420
tert-butyl N-[(1S,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl]carbamate
CID 98043496
tert-butyl N-[(1S)-3-aminocyclopentyl]carbamate
CID 129185983
tert-butyl N-[(1S)-1-[2-(difluoromethyl)pyrazol-3-yl]ethyl]carbamate
CID 166163893
tert-butyl N-(8-phenyl-8-azabicyclo[3.2.1]octan-3-yl)carbamate
CID 167388554
tert-butyl N-(3,5-dioxocyclohexyl)carbamate
CID 84691194
benzyl 7-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171936690
tert-butyl N-[(1S,5S)-9-(5-propan-2-yl-1,2-oxazole-3-carbonyl)-9-azabicyclo[3.3.1]nonan-3-yl]carbamate
CID 124734646

Frequently Asked Questions

What is the IUPAC name of 1-[2-(3-aminocyclobutyl)pyrazol-3-yl]ethanol;tert-butyl N-[3-(5-acetylpyrazol-1-yl)cyclobutyl]carbamate;tert-butyl N-[3-[5-(1-hydroxyethyl)pyrazol-1-yl]cyclobutyl]carbamate;deuterioethane;oxolane;hydrochloride?
The IUPAC name of 1-[2-(3-aminocyclobutyl)pyrazol-3-yl]ethanol;tert-butyl N-[3-(5-acetylpyrazol-1-yl)cyclobutyl]carbamate;tert-butyl N-[3-[5-(1-hydroxyethyl)pyrazol-1-yl]cyclobutyl]carbamate;deuterioethane;oxolane;hydrochloride (CID 161100507) is 1-[2-(3-aminocyclobutyl)pyrazol-3-yl]ethanol;tert-butyl N-[3-(5-acetylpyrazol-1-yl)cyclobutyl]carbamate;tert-butyl N-[3-[5-(1-hydroxyethyl)pyrazol-1-yl]cyclobutyl]carbamate;deuterioethane;oxolane;hydrochloride.
What is the SMILES notation for 1-[2-(3-aminocyclobutyl)pyrazol-3-yl]ethanol;tert-butyl N-[3-(5-acetylpyrazol-1-yl)cyclobutyl]carbamate;tert-butyl N-[3-[5-(1-hydroxyethyl)pyrazol-1-yl]cyclobutyl]carbamate;deuterioethane;oxolane;hydrochloride?
The canonical SMILES for 1-[2-(3-aminocyclobutyl)pyrazol-3-yl]ethanol;tert-butyl N-[3-(5-acetylpyrazol-1-yl)cyclobutyl]carbamate;tert-butyl N-[3-[5-(1-hydroxyethyl)pyrazol-1-yl]cyclobutyl]carbamate;deuterioethane;oxolane;hydrochloride is C1CCOC1.CC(=O)c1ccnn1C1CC(NC(=O)OC(C)(C)C)C1.CC(O)c1ccnn1C1CC(N)C1.CC(O)c1ccnn1C1CC(NC(=O)OC(C)(C)C)C1.Cl.[2H]CC.
What is the InChIKey of 1-[2-(3-aminocyclobutyl)pyrazol-3-yl]ethanol;tert-butyl N-[3-(5-acetylpyrazol-1-yl)cyclobutyl]carbamate;tert-butyl N-[3-[5-(1-hydroxyethyl)pyrazol-1-yl]cyclobutyl]carbamate;deuterioethane;oxolane;hydrochloride?
The InChIKey is BMHPDSKNUBEDOV-YGJXFZMTSA-N. The full InChI is InChI=1S/C14H23N3O3.C14H21N3O3.C9H15N3O.C4H8O.C2H6.ClH/c2*1-9(18)12-5-6-15-17(12)11-7-10(8-11)16-13(19)20-14(2,3)4;1-6(13)9-2-3-11-12(9)8-4-7(10)5-8;1-2-4-5-3-1;1-2;/h5-6,9-11,18H,7-8H2,1-4H3,(H,16,19);5-6,10-11H,7-8H2,1-4H3,(H,16,19);2-3,6-8,13H,4-5,10H2,1H3;1-4H2;1-2H3;1H/i;;;;1D;.
What are the key properties of 1-[2-(3-aminocyclobutyl)pyrazol-3-yl]ethanol;tert-butyl N-[3-(5-acetylpyrazol-1-yl)cyclobutyl]carbamate;tert-butyl N-[3-[5-(1-hydroxyethyl)pyrazol-1-yl]cyclobutyl]carbamate;deuterioethane;oxolane;hydrochloride?
1-[2-(3-aminocyclobutyl)pyrazol-3-yl]ethanol;tert-butyl N-[3-(5-acetylpyrazol-1-yl)cyclobutyl]carbamate;tert-butyl N-[3-[5-(1-hydroxyethyl)pyrazol-1-yl]cyclobutyl]carbamate;deuterioethane;oxolane;hydrochloride has a molecular weight of 881.58 g/mol, XLogP of 7.32, 8 rotatable bonds, 5 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3-aminocyclobutyl)pyrazol-3-yl]ethanol;tert-butyl N-[3-(5-acetylpyrazol-1-yl)cyclobutyl]carbamate;tert-butyl N-[3-[5-(1-hydroxyethyl)pyrazol-1-yl]cyclobutyl]carbamate;deuterioethane;oxolane;hydrochloride is sourced from PubChem (CID 161100507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).