3-[(4-chloro-1-methylpyrazol-5-yl)methyl]-3,9-diazabicyclo[3.3.1]nonane;hydrochloride

C12H20Cl2N4 — CID 120845647

IUPAC3-[(4-chloro-1-methylpyrazol-5-yl)methyl]-3,9-diazabicyclo[3.3.1]nonane;hydrochloride
SMILESCl.Cn1ncc(Cl)c1CN1CC2CCCC(C1)N2
InChIInChI=1S/C12H19ClN4.ClH/c1-16-12(11(13)5-14-16)8-17-6-9-3-2-4-10(7-17)15-9;/h5,9-10,15H,2-4,6-8H2,1H3;1H
InChIKeyJQVHWWJSEHVHTM-UHFFFAOYSA-N
MW291.23 g/mol
LogP1.82
Rot. Bonds2

About 3-[(4-chloro-1-methylpyrazol-5-yl)methyl]-3,9-diazabicyclo[3.3.1]nonane;hydrochloride

3-[(4-chloro-1-methylpyrazol-5-yl)methyl]-3,9-diazabicyclo[3.3.1]nonane;hydrochloride (PubChem CID 120845647) has the molecular formula C12H20Cl2N4 and a molecular weight of 291.23 g/mol. Its IUPAC name is 3-[(4-chloro-1-methylpyrazol-5-yl)methyl]-3,9-diazabicyclo[3.3.1]nonane;hydrochloride.

Molecular Properties

Compound Name3-[(4-chloro-1-methylpyrazol-5-yl)methyl]-3,9-diazabicyclo[3.3.1]nonane;hydrochloride
PubChem CID120845647
Molecular FormulaC12H20Cl2N4
Molecular Weight291.23 g/mol
Exact Mass290.11
IUPAC Name3-[(4-chloro-1-methylpyrazol-5-yl)methyl]-3,9-diazabicyclo[3.3.1]nonane;hydrochloride
SMILESCl.Cn1ncc(Cl)c1CN1CC2CCCC(C1)N2
InChIInChI=1S/C12H19ClN4.ClH/c1-16-12(11(13)5-14-16)8-17-6-9-3-2-4-10(7-17)15-9;/h5,9-10,15H,2-4,6-8H2,1H3;1H
InChIKeyJQVHWWJSEHVHTM-UHFFFAOYSA-N
XLogP1.82
TPSA33.09 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.23
LogP ≤ 51.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 3-[(4-chloro-1-methylpyrazol-5-yl)methyl]-3,9-diazabicyclo[3.3.1]nonane;hydrochloride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(3aR,6aS)-5-[(4-chloro-1-methylpyrazol-5-yl)methyl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole;hydrochloride
CID 120846045
N-[[1-[(4-chloro-1-methylpyrazol-5-yl)methyl]piperidin-4-yl]methyl]ethanamine;hydrochloride
CID 120842456
N-[(4-chloro-1-methylpyrazol-5-yl)methyl]cyclobutanamine
CID 130693971
1-[1-[(4-chloro-1-methylpyrazol-5-yl)methyl]piperidin-3-yl]piperazin-2-one
CID 120844531
1-[(4-chloro-1-methylpyrazol-5-yl)methyl]-N-phenylpyrrolidin-3-amine
CID 166231151
3-[(4-bromo-5-chlorothiophen-2-yl)methyl]-3,9-diazabicyclo[3.3.1]nonane
CID 120845696
(R)-[(3S)-1-[(4-chloro-1-methylpyrazol-5-yl)methyl]piperidin-3-yl]-(1-methylimidazol-2-yl)methanol
CID 124619440
(3R)-1-[(4-chloro-1-methylpyrazol-5-yl)methyl]-3-[3-(trifluoromethyl)pyrazol-1-yl]piperidine
CID 124721687
1-[(4-chloro-1-methylpyrazol-5-yl)methyl]-4-[(4-methoxyphenyl)methyl]-1,4-diazepane
CID 136534336
1-[(4-chloro-1-methylpyrazol-5-yl)methyl]-4-[[(2R)-oxan-2-yl]methoxy]piperidine
CID 124619404
4-cyclopropyl-5-(3,9-diazabicyclo[3.3.1]nonan-3-ylmethyl)-1,3-thiazole;hydrochloride
CID 120845757
1-[4-[(4-chloro-1-methylpyrazol-5-yl)methyl]-1,4-diazepan-1-yl]propan-1-one
CID 86804190

Frequently Asked Questions

What is the IUPAC name of 3-[(4-chloro-1-methylpyrazol-5-yl)methyl]-3,9-diazabicyclo[3.3.1]nonane;hydrochloride?
The IUPAC name of 3-[(4-chloro-1-methylpyrazol-5-yl)methyl]-3,9-diazabicyclo[3.3.1]nonane;hydrochloride (CID 120845647) is 3-[(4-chloro-1-methylpyrazol-5-yl)methyl]-3,9-diazabicyclo[3.3.1]nonane;hydrochloride.
What is the SMILES notation for 3-[(4-chloro-1-methylpyrazol-5-yl)methyl]-3,9-diazabicyclo[3.3.1]nonane;hydrochloride?
The canonical SMILES for 3-[(4-chloro-1-methylpyrazol-5-yl)methyl]-3,9-diazabicyclo[3.3.1]nonane;hydrochloride is Cl.Cn1ncc(Cl)c1CN1CC2CCCC(C1)N2.
What is the InChIKey of 3-[(4-chloro-1-methylpyrazol-5-yl)methyl]-3,9-diazabicyclo[3.3.1]nonane;hydrochloride?
The InChIKey is JQVHWWJSEHVHTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19ClN4.ClH/c1-16-12(11(13)5-14-16)8-17-6-9-3-2-4-10(7-17)15-9;/h5,9-10,15H,2-4,6-8H2,1H3;1H.
What are the key properties of 3-[(4-chloro-1-methylpyrazol-5-yl)methyl]-3,9-diazabicyclo[3.3.1]nonane;hydrochloride?
3-[(4-chloro-1-methylpyrazol-5-yl)methyl]-3,9-diazabicyclo[3.3.1]nonane;hydrochloride has a molecular weight of 291.23 g/mol, XLogP of 1.82, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-chloro-1-methylpyrazol-5-yl)methyl]-3,9-diazabicyclo[3.3.1]nonane;hydrochloride is sourced from PubChem (CID 120845647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).