4-[[(1S,6R)-3,9-diazabicyclo[4.2.1]nonan-3-yl]methyl]-1,5-dimethyl-2-phenylpyrazol-3-one

C19H26N4O — CID 50963780

IUPAC4-[[(1S,6R)-3,9-diazabicyclo[4.2.1]nonan-3-yl]methyl]-1,5-dimethyl-2-phenylpyrazol-3-one
SMILESCc1c(CN2CC[C@H]3CC[C@@H](C2)N3)c(=O)n(-c2ccccc2)n1C
InChIInChI=1S/C19H26N4O/c1-14-18(13-22-11-10-15-8-9-16(12-22)20-15)19(24)23(21(14)2)17-6-4-3-5-7-17/h3-7,15-16,20H,8-13H2,1-2H3/t15-,16+/m1/s1
InChIKeyNOXHWWYFIXCPLR-CVEARBPZSA-N
MW326.44 g/mol
LogP1.81
Rot. Bonds3

About 4-[[(1S,6R)-3,9-diazabicyclo[4.2.1]nonan-3-yl]methyl]-1,5-dimethyl-2-phenylpyrazol-3-one

4-[[(1S,6R)-3,9-diazabicyclo[4.2.1]nonan-3-yl]methyl]-1,5-dimethyl-2-phenylpyrazol-3-one (PubChem CID 50963780) has the molecular formula C19H26N4O and a molecular weight of 326.44 g/mol. Its IUPAC name is 4-[[(1S,6R)-3,9-diazabicyclo[4.2.1]nonan-3-yl]methyl]-1,5-dimethyl-2-phenylpyrazol-3-one.

Molecular Properties

Compound Name4-[[(1S,6R)-3,9-diazabicyclo[4.2.1]nonan-3-yl]methyl]-1,5-dimethyl-2-phenylpyrazol-3-one
PubChem CID50963780
Molecular FormulaC19H26N4O
Molecular Weight326.44 g/mol
Exact Mass326.21
IUPAC Name4-[[(1S,6R)-3,9-diazabicyclo[4.2.1]nonan-3-yl]methyl]-1,5-dimethyl-2-phenylpyrazol-3-one
SMILESCc1c(CN2CC[C@H]3CC[C@@H](C2)N3)c(=O)n(-c2ccccc2)n1C
InChIInChI=1S/C19H26N4O/c1-14-18(13-22-11-10-15-8-9-16(12-22)20-15)19(24)23(21(14)2)17-6-4-3-5-7-17/h3-7,15-16,20H,8-13H2,1-2H3/t15-,16+/m1/s1
InChIKeyNOXHWWYFIXCPLR-CVEARBPZSA-N
XLogP1.81
TPSA42.20 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.44
LogP ≤ 51.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 4-[[(1S,6R)-3,9-diazabicyclo[4.2.1]nonan-3-yl]methyl]-1,5-dimethyl-2-phenylpyrazol-3-one 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

N-(2,3-Dihydro-1,5-dimethyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)-2-(dimethylamino)propanamide
CID 107150
4-(2,8-diazaspiro[4.5]dec-2-ylmethyl)-1,5-dimethyl-2-phenyl-1,2-dihydro-3H-pyrazol-3-one
CID 56717767
4-[[(3R)-3-(3-fluoroanilino)piperidin-1-yl]methyl]-1,5-dimethyl-2-phenylpyrazol-3-one
CID 42311444
4-[[(3S)-3-(3-fluoroanilino)piperidin-1-yl]methyl]-1,5-dimethyl-2-phenylpyrazol-3-one
CID 42311450
4-({3-[(3-fluorophenyl)amino]-1-piperidinyl}methyl)-1,5-dimethyl-2-phenyl-1,2-dihydro-3H-pyrazol-3-one
CID 45240239
3-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-N-(2-fluorophenyl)propanamide
CID 81495285
3-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-N-(3-fluorophenyl)propanamide
CID 81495491
N-(3-fluoro-4-methylphenyl)-3-[(1R,6S)-9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl]propanamide
CID 91833957
2-(4-fluorophenyl)-5-methyl-4,6-dihydro-1H-pyrrolo[3,4-c]pyrazol-3-one
CID 105492390
2-(2-fluorophenyl)-5-methyl-4,6-dihydro-1H-pyrrolo[3,4-c]pyrazol-3-one
CID 105492391
2-(3-fluorophenyl)-5-methyl-4,6-dihydro-1H-pyrrolo[3,4-c]pyrazol-3-one
CID 105492392
2-(2-Fluorophenyl)-4-methyl-1,4,5,6-tetrahydropyrrolo[3,4-c]pyrazol-3-one
CID 115039364

Frequently Asked Questions

What is the IUPAC name of 4-[[(1S,6R)-3,9-diazabicyclo[4.2.1]nonan-3-yl]methyl]-1,5-dimethyl-2-phenylpyrazol-3-one?
The IUPAC name of 4-[[(1S,6R)-3,9-diazabicyclo[4.2.1]nonan-3-yl]methyl]-1,5-dimethyl-2-phenylpyrazol-3-one (CID 50963780) is 4-[[(1S,6R)-3,9-diazabicyclo[4.2.1]nonan-3-yl]methyl]-1,5-dimethyl-2-phenylpyrazol-3-one.
What is the SMILES notation for 4-[[(1S,6R)-3,9-diazabicyclo[4.2.1]nonan-3-yl]methyl]-1,5-dimethyl-2-phenylpyrazol-3-one?
The canonical SMILES for 4-[[(1S,6R)-3,9-diazabicyclo[4.2.1]nonan-3-yl]methyl]-1,5-dimethyl-2-phenylpyrazol-3-one is Cc1c(CN2CC[C@H]3CC[C@@H](C2)N3)c(=O)n(-c2ccccc2)n1C.
What is the InChIKey of 4-[[(1S,6R)-3,9-diazabicyclo[4.2.1]nonan-3-yl]methyl]-1,5-dimethyl-2-phenylpyrazol-3-one?
The InChIKey is NOXHWWYFIXCPLR-CVEARBPZSA-N. The full InChI is InChI=1S/C19H26N4O/c1-14-18(13-22-11-10-15-8-9-16(12-22)20-15)19(24)23(21(14)2)17-6-4-3-5-7-17/h3-7,15-16,20H,8-13H2,1-2H3/t15-,16+/m1/s1.
What are the key properties of 4-[[(1S,6R)-3,9-diazabicyclo[4.2.1]nonan-3-yl]methyl]-1,5-dimethyl-2-phenylpyrazol-3-one?
4-[[(1S,6R)-3,9-diazabicyclo[4.2.1]nonan-3-yl]methyl]-1,5-dimethyl-2-phenylpyrazol-3-one has a molecular weight of 326.44 g/mol, XLogP of 1.81, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(1S,6R)-3,9-diazabicyclo[4.2.1]nonan-3-yl]methyl]-1,5-dimethyl-2-phenylpyrazol-3-one is sourced from PubChem (CID 50963780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).