3-[(6-chloro-3-pyridinyl)methyl-[(5-methyl-2-pentylpyrazol-3-yl)methyl]amino]-2H-furan-5-one

C20H25ClN4O2 — CID 155301127

IUPAC3-[(6-chloro-3-pyridinyl)methyl-[(5-methyl-2-pentylpyrazol-3-yl)methyl]amino]-2H-furan-5-one
SMILESCCCCCn1nc(C)cc1CN(Cc1ccc(Cl)nc1)C1=CC(=O)OC1
InChIInChI=1S/C20H25ClN4O2/c1-3-4-5-8-25-17(9-15(2)23-25)13-24(18-10-20(26)27-14-18)12-16-6-7-19(21)22-11-16/h6-7,9-11H,3-5,8,12-14H2,1-2H3
InChIKeyNBMVMYULHGTQCH-UHFFFAOYSA-N
MW388.90 g/mol
LogP3.87
Rot. Bonds9

About 3-[(6-chloro-3-pyridinyl)methyl-[(5-methyl-2-pentylpyrazol-3-yl)methyl]amino]-2H-furan-5-one

3-[(6-chloro-3-pyridinyl)methyl-[(5-methyl-2-pentylpyrazol-3-yl)methyl]amino]-2H-furan-5-one (PubChem CID 155301127) has the molecular formula C20H25ClN4O2 and a molecular weight of 388.90 g/mol. Its IUPAC name is 3-[(6-chloro-3-pyridinyl)methyl-[(5-methyl-2-pentylpyrazol-3-yl)methyl]amino]-2H-furan-5-one.

Molecular Properties

Compound Name3-[(6-chloro-3-pyridinyl)methyl-[(5-methyl-2-pentylpyrazol-3-yl)methyl]amino]-2H-furan-5-one
PubChem CID155301127
Molecular FormulaC20H25ClN4O2
Molecular Weight388.90 g/mol
Exact Mass388.17
IUPAC Name3-[(6-chloro-3-pyridinyl)methyl-[(5-methyl-2-pentylpyrazol-3-yl)methyl]amino]-2H-furan-5-one
SMILESCCCCCn1nc(C)cc1CN(Cc1ccc(Cl)nc1)C1=CC(=O)OC1
InChIInChI=1S/C20H25ClN4O2/c1-3-4-5-8-25-17(9-15(2)23-25)13-24(18-10-20(26)27-14-18)12-16-6-7-19(21)22-11-16/h6-7,9-11H,3-5,8,12-14H2,1-2H3
InChIKeyNBMVMYULHGTQCH-UHFFFAOYSA-N
XLogP3.87
TPSA60.25 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.90
LogP ≤ 53.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 3-[(6-chloro-3-pyridinyl)methyl-[(5-methyl-2-pentylpyrazol-3-yl)methyl]amino]-2H-furan-5-one with MolForge

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Related Compounds

3-[(6-chloro-3-pyridinyl)methyl-[[2-(2,2-difluoroethyl)-5-methylpyrazol-3-yl]methyl]amino]-2H-furan-5-one
CID 155301337
3-[[2-(2,2-difluoroethyl)-5-methylpyrazol-3-yl]methyl-[(6-fluoro-3-pyridinyl)methyl]amino]-2H-furan-5-one
CID 155301307
3-[(6-chloro-3-pyridinyl)methyl-[(2-chloro-1,3-thiazol-5-yl)methyl]amino]-2H-furan-5-one
CID 155301324
3-[[4-bromo-1-(2,2-difluoroethyl)-3-methylpyrazol-5-yl]methyl-[(6-chloro-3-pyridinyl)methyl]amino]-2H-furan-5-one
CID 155301126
3-[(6-chloro-3-pyridinyl)methyl-[[1-(cyclopropylmethyl)pyrazol-3-yl]methyl]amino]-2H-furan-5-one
CID 155301321
3-[(6-chloro-3-pyridinyl)methyl-(1,3-thiazol-4-ylmethyl)amino]-2H-furan-5-one
CID 155301332
4-[(6-chloro-3-pyridinyl)methyl-ethylamino]-5H-1,3-oxazol-2-one
CID 87081121
3-[(6-chloro-3-pyridinyl)methyl-(2,2-difluoroethyl)amino]-2H-furan-5-one;2H-furan-5-one
CID 89124301
3-[(6-chloro-5-fluoro-3-pyridinyl)methyl-(2,2-difluoroethyl)amino]-2H-furan-5-one
CID 59403118
N-[(6-chloro-3-pyridinyl)methyl]-3-(3,5-dimethylpyrazol-1-yl)propan-1-amine
CID 78840554
3-[2,2-difluoroethyl-[[6-(trifluoromethyl)-3-pyridinyl]methyl]amino]-2H-furan-5-one
CID 134237747
(NE)-N-[1-[(6-chloro-3-pyridinyl)methyl]imidazolidin-2-ylidene]nitramide;3-[(6-chloro-3-pyridinyl)methyl-methylamino]-2H-furan-5-one
CID 135765294

Frequently Asked Questions

What is the IUPAC name of 3-[(6-chloro-3-pyridinyl)methyl-[(5-methyl-2-pentylpyrazol-3-yl)methyl]amino]-2H-furan-5-one?
The IUPAC name of 3-[(6-chloro-3-pyridinyl)methyl-[(5-methyl-2-pentylpyrazol-3-yl)methyl]amino]-2H-furan-5-one (CID 155301127) is 3-[(6-chloro-3-pyridinyl)methyl-[(5-methyl-2-pentylpyrazol-3-yl)methyl]amino]-2H-furan-5-one.
What is the SMILES notation for 3-[(6-chloro-3-pyridinyl)methyl-[(5-methyl-2-pentylpyrazol-3-yl)methyl]amino]-2H-furan-5-one?
The canonical SMILES for 3-[(6-chloro-3-pyridinyl)methyl-[(5-methyl-2-pentylpyrazol-3-yl)methyl]amino]-2H-furan-5-one is CCCCCn1nc(C)cc1CN(Cc1ccc(Cl)nc1)C1=CC(=O)OC1.
What is the InChIKey of 3-[(6-chloro-3-pyridinyl)methyl-[(5-methyl-2-pentylpyrazol-3-yl)methyl]amino]-2H-furan-5-one?
The InChIKey is NBMVMYULHGTQCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25ClN4O2/c1-3-4-5-8-25-17(9-15(2)23-25)13-24(18-10-20(26)27-14-18)12-16-6-7-19(21)22-11-16/h6-7,9-11H,3-5,8,12-14H2,1-2H3.
What are the key properties of 3-[(6-chloro-3-pyridinyl)methyl-[(5-methyl-2-pentylpyrazol-3-yl)methyl]amino]-2H-furan-5-one?
3-[(6-chloro-3-pyridinyl)methyl-[(5-methyl-2-pentylpyrazol-3-yl)methyl]amino]-2H-furan-5-one has a molecular weight of 388.90 g/mol, XLogP of 3.87, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(6-chloro-3-pyridinyl)methyl-[(5-methyl-2-pentylpyrazol-3-yl)methyl]amino]-2H-furan-5-one is sourced from PubChem (CID 155301127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).