(1R,5S)-3-benzyl-6-[(4-chloro-5-methyl-1H-pyrazol-3-yl)methyl]-3,6-diazabicyclo[3.2.2]nonane

C19H25ClN4 — CID 74240576

IUPAC(1R,5S)-3-benzyl-6-[(4-chloro-5-methyl-1H-pyrazol-3-yl)methyl]-3,6-diazabicyclo[3.2.2]nonane
SMILESCc1[nH]nc(CN2C[C@@H]3CC[C@H]2CN(Cc2ccccc2)C3)c1Cl
InChIInChI=1S/C19H25ClN4/c1-14-19(20)18(22-21-14)13-24-11-16-7-8-17(24)12-23(10-16)9-15-5-3-2-4-6-15/h2-6,16-17H,7-13H2,1H3,(H,21,22)/t16-,17+/m1/s1
InChIKeyVGDRMORQVRDTDX-SJORKVTESA-N
MW344.89 g/mol
LogP3.47
Rot. Bonds4

About (1R,5S)-3-benzyl-6-[(4-chloro-5-methyl-1H-pyrazol-3-yl)methyl]-3,6-diazabicyclo[3.2.2]nonane

(1R,5S)-3-benzyl-6-[(4-chloro-5-methyl-1H-pyrazol-3-yl)methyl]-3,6-diazabicyclo[3.2.2]nonane (PubChem CID 74240576) has the molecular formula C19H25ClN4 and a molecular weight of 344.89 g/mol. Its IUPAC name is (1R,5S)-3-benzyl-6-[(4-chloro-5-methyl-1H-pyrazol-3-yl)methyl]-3,6-diazabicyclo[3.2.2]nonane.

Molecular Properties

Compound Name(1R,5S)-3-benzyl-6-[(4-chloro-5-methyl-1H-pyrazol-3-yl)methyl]-3,6-diazabicyclo[3.2.2]nonane
PubChem CID74240576
Molecular FormulaC19H25ClN4
Molecular Weight344.89 g/mol
Exact Mass344.18
IUPAC Name(1R,5S)-3-benzyl-6-[(4-chloro-5-methyl-1H-pyrazol-3-yl)methyl]-3,6-diazabicyclo[3.2.2]nonane
SMILESCc1[nH]nc(CN2C[C@@H]3CC[C@H]2CN(Cc2ccccc2)C3)c1Cl
InChIInChI=1S/C19H25ClN4/c1-14-19(20)18(22-21-14)13-24-11-16-7-8-17(24)12-23(10-16)9-15-5-3-2-4-6-15/h2-6,16-17H,7-13H2,1H3,(H,21,22)/t16-,17+/m1/s1
InChIKeyVGDRMORQVRDTDX-SJORKVTESA-N
XLogP3.47
TPSA35.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.89
LogP ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(1S,5R)-3-benzyl-6-[(6-methyl-2-pyridinyl)methyl]-3,6-diazabicyclo[3.2.2]nonane
CID 72866424
(1R,5S)-6-benzyl-3-[(4-methylsulfonylphenyl)methyl]-3,6-diazabicyclo[3.2.2]nonane
CID 133127610
(1S,5R)-6-benzyl-3-(pyridin-3-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane
CID 70723250
(1S,5R)-3-benzyl-6-[(4-pyrazol-1-ylphenyl)methyl]-3,6-diazabicyclo[3.2.2]nonane
CID 72881218
(1S,5R)-3-benzyl-6-[(1-methylimidazol-2-yl)methyl]-3,6-diazabicyclo[3.2.2]nonane
CID 72923876
(1S,5R)-6-benzyl-3-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]-3,6-diazabicyclo[3.2.2]nonane
CID 70740384
(1S,5R)-6-[[(1S,5R)-3-azabicyclo[3.1.0]hexan-6-yl]methyl]-3-benzyl-3,6-diazabicyclo[3.2.2]nonane;dihydrochloride
CID 154900726
(1R,5S)-6-benzyl-3-[(5-methylfuran-2-yl)methyl]-3,6-diazabicyclo[3.2.2]nonane
CID 133138317
(1S,5R)-3-benzyl-6-[(5-ethyl-2-pyridinyl)methyl]-3,6-diazabicyclo[3.2.2]nonane
CID 72892585
5-[[(1S,5R)-6-benzyl-3,6-diazabicyclo[3.2.2]nonan-3-yl]methyl]-3-methyl-1,2-oxazole
CID 72844794
6-benzyl-3-[(1,5-dimethylpyrazol-4-yl)methyl]-3,6-diazabicyclo[3.2.2]nonane
CID 156603160
2-[[(1S,5R)-3-benzyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]methyl]-6-methylimidazo[1,2-a]pyridine
CID 72844762

Frequently Asked Questions

What is the IUPAC name of (1R,5S)-3-benzyl-6-[(4-chloro-5-methyl-1H-pyrazol-3-yl)methyl]-3,6-diazabicyclo[3.2.2]nonane?
The IUPAC name of (1R,5S)-3-benzyl-6-[(4-chloro-5-methyl-1H-pyrazol-3-yl)methyl]-3,6-diazabicyclo[3.2.2]nonane (CID 74240576) is (1R,5S)-3-benzyl-6-[(4-chloro-5-methyl-1H-pyrazol-3-yl)methyl]-3,6-diazabicyclo[3.2.2]nonane.
What is the SMILES notation for (1R,5S)-3-benzyl-6-[(4-chloro-5-methyl-1H-pyrazol-3-yl)methyl]-3,6-diazabicyclo[3.2.2]nonane?
The canonical SMILES for (1R,5S)-3-benzyl-6-[(4-chloro-5-methyl-1H-pyrazol-3-yl)methyl]-3,6-diazabicyclo[3.2.2]nonane is Cc1[nH]nc(CN2C[C@@H]3CC[C@H]2CN(Cc2ccccc2)C3)c1Cl.
What is the InChIKey of (1R,5S)-3-benzyl-6-[(4-chloro-5-methyl-1H-pyrazol-3-yl)methyl]-3,6-diazabicyclo[3.2.2]nonane?
The InChIKey is VGDRMORQVRDTDX-SJORKVTESA-N. The full InChI is InChI=1S/C19H25ClN4/c1-14-19(20)18(22-21-14)13-24-11-16-7-8-17(24)12-23(10-16)9-15-5-3-2-4-6-15/h2-6,16-17H,7-13H2,1H3,(H,21,22)/t16-,17+/m1/s1.
What are the key properties of (1R,5S)-3-benzyl-6-[(4-chloro-5-methyl-1H-pyrazol-3-yl)methyl]-3,6-diazabicyclo[3.2.2]nonane?
(1R,5S)-3-benzyl-6-[(4-chloro-5-methyl-1H-pyrazol-3-yl)methyl]-3,6-diazabicyclo[3.2.2]nonane has a molecular weight of 344.89 g/mol, XLogP of 3.47, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,5S)-3-benzyl-6-[(4-chloro-5-methyl-1H-pyrazol-3-yl)methyl]-3,6-diazabicyclo[3.2.2]nonane is sourced from PubChem (CID 74240576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).