3-[[5-chloro-3-methyl-1-(2-methylpropyl)pyrazol-4-yl]methylamino]-1-pyrrolidin-1-ylpropan-1-one

C16H27ClN4O — CID 8025000

IUPAC3-[[5-chloro-3-methyl-1-(2-methylpropyl)pyrazol-4-yl]methylamino]-1-pyrrolidin-1-ylpropan-1-one
SMILESCc1nn(CC(C)C)c(Cl)c1CNCCC(=O)N1CCCC1
InChIInChI=1S/C16H27ClN4O/c1-12(2)11-21-16(17)14(13(3)19-21)10-18-7-6-15(22)20-8-4-5-9-20/h12,18H,4-11H2,1-3H3
InChIKeyUNPRZKLLXZFGCK-UHFFFAOYSA-N
MW326.87 g/mol
LogP2.60
Rot. Bonds7

About 3-[[5-chloro-3-methyl-1-(2-methylpropyl)pyrazol-4-yl]methylamino]-1-pyrrolidin-1-ylpropan-1-one

3-[[5-chloro-3-methyl-1-(2-methylpropyl)pyrazol-4-yl]methylamino]-1-pyrrolidin-1-ylpropan-1-one (PubChem CID 8025000) has the molecular formula C16H27ClN4O and a molecular weight of 326.87 g/mol. Its IUPAC name is 3-[[5-chloro-3-methyl-1-(2-methylpropyl)pyrazol-4-yl]methylamino]-1-pyrrolidin-1-ylpropan-1-one.

Molecular Properties

Compound Name3-[[5-chloro-3-methyl-1-(2-methylpropyl)pyrazol-4-yl]methylamino]-1-pyrrolidin-1-ylpropan-1-one
PubChem CID8025000
Molecular FormulaC16H27ClN4O
Molecular Weight326.87 g/mol
Exact Mass326.19
IUPAC Name3-[[5-chloro-3-methyl-1-(2-methylpropyl)pyrazol-4-yl]methylamino]-1-pyrrolidin-1-ylpropan-1-one
SMILESCc1nn(CC(C)C)c(Cl)c1CNCCC(=O)N1CCCC1
InChIInChI=1S/C16H27ClN4O/c1-12(2)11-21-16(17)14(13(3)19-21)10-18-7-6-15(22)20-8-4-5-9-20/h12,18H,4-11H2,1-3H3
InChIKeyUNPRZKLLXZFGCK-UHFFFAOYSA-N
XLogP2.60
TPSA50.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.87
LogP ≤ 52.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

5-chloro-N-cyclopentyl-3-methyl-1-(2-methylpropyl)pyrazole-4-carboxamide
CID 24687575
2-[[5-chloro-3-methyl-1-(2-methylpropyl)pyrazol-4-yl]methylamino]-N-ethylacetamide
CID 9115208
5-chloro-N-cyclopropyl-3-methyl-1-(2-methylpropyl)pyrazole-4-carboxamide
CID 9115827
N-butan-2-yl-5-chloro-3-methyl-1-(2-methylpropyl)pyrazole-4-carboxamide
CID 16265645
2-[(5-Chloro-1,3-dimethylpyrazol-4-yl)methyl-propan-2-ylamino]acetamide
CID 54989221
(4R)-4-[[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl-methylamino]methyl]-1-cyclopentylpyrrolidin-2-one
CID 129612504
2-[[5-chloro-1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methyl-methylamino]-N-propan-2-ylacetamide
CID 75453326
5-chloro-3-(difluoromethyl)-N-isopentyl-1-methyl-1H-pyrazole-4-carboxamide
CID 178364046
3-{1-[(5-chloro-1,3-dimethyl-1H-pyrazol-4-yl)methyl]-4-piperidinyl}-N-[(1-ethyl-2-pyrrolidinyl)methyl]propanamide
CID 45594847
N-(1-acetylpiperidin-4-yl)-5-chloro-3-methyl-1-(2-methylpropyl)pyrazole-4-carboxamide
CID 45795973
2-[(5-chloro-1,3-dimethylpyrazol-4-yl)methylamino]-N,N-dimethylacetamide
CID 47016713
1-(1-Butyl-5-chloro-3-methylpyrazole-4-carbonyl)pyrrolidine-3-carboxamide
CID 53512054

Frequently Asked Questions

What is the IUPAC name of 3-[[5-chloro-3-methyl-1-(2-methylpropyl)pyrazol-4-yl]methylamino]-1-pyrrolidin-1-ylpropan-1-one?
The IUPAC name of 3-[[5-chloro-3-methyl-1-(2-methylpropyl)pyrazol-4-yl]methylamino]-1-pyrrolidin-1-ylpropan-1-one (CID 8025000) is 3-[[5-chloro-3-methyl-1-(2-methylpropyl)pyrazol-4-yl]methylamino]-1-pyrrolidin-1-ylpropan-1-one.
What is the SMILES notation for 3-[[5-chloro-3-methyl-1-(2-methylpropyl)pyrazol-4-yl]methylamino]-1-pyrrolidin-1-ylpropan-1-one?
The canonical SMILES for 3-[[5-chloro-3-methyl-1-(2-methylpropyl)pyrazol-4-yl]methylamino]-1-pyrrolidin-1-ylpropan-1-one is Cc1nn(CC(C)C)c(Cl)c1CNCCC(=O)N1CCCC1.
What is the InChIKey of 3-[[5-chloro-3-methyl-1-(2-methylpropyl)pyrazol-4-yl]methylamino]-1-pyrrolidin-1-ylpropan-1-one?
The InChIKey is UNPRZKLLXZFGCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27ClN4O/c1-12(2)11-21-16(17)14(13(3)19-21)10-18-7-6-15(22)20-8-4-5-9-20/h12,18H,4-11H2,1-3H3.
What are the key properties of 3-[[5-chloro-3-methyl-1-(2-methylpropyl)pyrazol-4-yl]methylamino]-1-pyrrolidin-1-ylpropan-1-one?
3-[[5-chloro-3-methyl-1-(2-methylpropyl)pyrazol-4-yl]methylamino]-1-pyrrolidin-1-ylpropan-1-one has a molecular weight of 326.87 g/mol, XLogP of 2.60, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[5-chloro-3-methyl-1-(2-methylpropyl)pyrazol-4-yl]methylamino]-1-pyrrolidin-1-ylpropan-1-one is sourced from PubChem (CID 8025000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).