[3-[(2-methylphenoxy)methyl]piperidin-1-yl]-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-yl)methanone;hydrochloride

C20H27ClN4O2 — CID 154889232

IUPAC[3-[(2-methylphenoxy)methyl]piperidin-1-yl]-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-yl)methanone;hydrochloride
SMILESCc1ccccc1OCC1CCCN(C(=O)c2cc3n(n2)CCNC3)C1.Cl
InChIInChI=1S/C20H26N4O2.ClH/c1-15-5-2-3-7-19(15)26-14-16-6-4-9-23(13-16)20(25)18-11-17-12-21-8-10-24(17)22-18;/h2-3,5,7,11,16,21H,4,6,8-10,12-14H2,1H3;1H
InChIKeyJVNCLIIIGCRJCM-UHFFFAOYSA-N
MW390.92 g/mol
LogP2.65
Rot. Bonds4

About [3-[(2-methylphenoxy)methyl]piperidin-1-yl]-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-yl)methanone;hydrochloride

[3-[(2-methylphenoxy)methyl]piperidin-1-yl]-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-yl)methanone;hydrochloride (PubChem CID 154889232) has the molecular formula C20H27ClN4O2 and a molecular weight of 390.92 g/mol. Its IUPAC name is [3-[(2-methylphenoxy)methyl]piperidin-1-yl]-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-yl)methanone;hydrochloride.

Molecular Properties

Compound Name[3-[(2-methylphenoxy)methyl]piperidin-1-yl]-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-yl)methanone;hydrochloride
PubChem CID154889232
Molecular FormulaC20H27ClN4O2
Molecular Weight390.92 g/mol
Exact Mass390.18
IUPAC Name[3-[(2-methylphenoxy)methyl]piperidin-1-yl]-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-yl)methanone;hydrochloride
SMILESCc1ccccc1OCC1CCCN(C(=O)c2cc3n(n2)CCNC3)C1.Cl
InChIInChI=1S/C20H26N4O2.ClH/c1-15-5-2-3-7-19(15)26-14-16-6-4-9-23(13-16)20(25)18-11-17-12-21-8-10-24(17)22-18;/h2-3,5,7,11,16,21H,4,6,8-10,12-14H2,1H3;1H
InChIKeyJVNCLIIIGCRJCM-UHFFFAOYSA-N
XLogP2.65
TPSA59.39 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.92
LogP ≤ 52.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-chloro-1-[3-[(2-methylphenoxy)methyl]piperidin-1-yl]ethanone
CID 162679482
2,2-dimethyl-1-[3-[(2-methylphenoxy)methyl]piperidin-1-yl]propan-1-one
CID 110638458
[(3S)-3-[(2-methylphenoxy)methyl]piperidin-1-yl]-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]methanone
CID 51586958
[(1R,6R)-7-bicyclo[4.1.0]heptanyl]-[(3R)-3-[(2-methylphenoxy)methyl]piperidin-1-yl]methanone
CID 124809448
[2-(2-methoxyphenyl)pyrrolidin-1-yl]-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-yl)methanone
CID 50983477
[(3S)-3-[(2-methylphenoxy)methyl]piperidin-1-yl]-[3-(1,2,4-triazol-1-ylmethyl)phenyl]methanone
CID 51586964
[3-[(2-methylphenoxy)methyl]piperidin-1-yl]-(3-methyl-2-phenylimidazo[4,5-b]pyrazin-5-yl)methanone
CID 166104821
[1-[(2-chlorophenyl)methyl]triazol-4-yl]-[(3S)-3-[(2-methylphenoxy)methyl]piperidin-1-yl]methanone
CID 25373858
3-[(2-methylphenoxy)methyl]-N-(3-methyl-1,2,4-thiadiazol-5-yl)piperidine-1-carboxamide
CID 46991912
[2-[(2-methylimidazol-1-yl)methyl]phenyl]-[3-[(2-methylphenoxy)methyl]piperidin-1-yl]methanone
CID 46972019
[3-[(2-fluorophenoxy)methyl]piperidin-1-yl]-(6,7,8,9-tetrahydro-5H-imidazo[1,2-d][1,4]diazepin-2-yl)methanone;dihydrochloride
CID 155941001
tert-butyl 3-[(2-methylphenoxy)methyl]pyrrolidine-1-carboxylate
CID 24902814

Frequently Asked Questions

What is the IUPAC name of [3-[(2-methylphenoxy)methyl]piperidin-1-yl]-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-yl)methanone;hydrochloride?
The IUPAC name of [3-[(2-methylphenoxy)methyl]piperidin-1-yl]-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-yl)methanone;hydrochloride (CID 154889232) is [3-[(2-methylphenoxy)methyl]piperidin-1-yl]-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-yl)methanone;hydrochloride.
What is the SMILES notation for [3-[(2-methylphenoxy)methyl]piperidin-1-yl]-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-yl)methanone;hydrochloride?
The canonical SMILES for [3-[(2-methylphenoxy)methyl]piperidin-1-yl]-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-yl)methanone;hydrochloride is Cc1ccccc1OCC1CCCN(C(=O)c2cc3n(n2)CCNC3)C1.Cl.
What is the InChIKey of [3-[(2-methylphenoxy)methyl]piperidin-1-yl]-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-yl)methanone;hydrochloride?
The InChIKey is JVNCLIIIGCRJCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N4O2.ClH/c1-15-5-2-3-7-19(15)26-14-16-6-4-9-23(13-16)20(25)18-11-17-12-21-8-10-24(17)22-18;/h2-3,5,7,11,16,21H,4,6,8-10,12-14H2,1H3;1H.
What are the key properties of [3-[(2-methylphenoxy)methyl]piperidin-1-yl]-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-yl)methanone;hydrochloride?
[3-[(2-methylphenoxy)methyl]piperidin-1-yl]-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-yl)methanone;hydrochloride has a molecular weight of 390.92 g/mol, XLogP of 2.65, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[(2-methylphenoxy)methyl]piperidin-1-yl]-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-yl)methanone;hydrochloride is sourced from PubChem (CID 154889232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).