3-[(6-chloro-3-pyridinyl)methyl-[[1-(cyclopropylmethyl)pyrazol-3-yl]methyl]amino]-2H-furan-5-one

C18H19ClN4O2 — CID 155301321

IUPAC3-[(6-chloro-3-pyridinyl)methyl-[[1-(cyclopropylmethyl)pyrazol-3-yl]methyl]amino]-2H-furan-5-one
SMILESO=C1C=C(N(Cc2ccc(Cl)nc2)Cc2ccn(CC3CC3)n2)CO1
InChIInChI=1S/C18H19ClN4O2/c19-17-4-3-14(8-20-17)9-22(16-7-18(24)25-12-16)11-15-5-6-23(21-15)10-13-1-2-13/h3-8,13H,1-2,9-12H2
InChIKeyZQCNZQPSASDTJD-UHFFFAOYSA-N
MW358.83 g/mol
LogP2.78
Rot. Bonds7

About 3-[(6-chloro-3-pyridinyl)methyl-[[1-(cyclopropylmethyl)pyrazol-3-yl]methyl]amino]-2H-furan-5-one

3-[(6-chloro-3-pyridinyl)methyl-[[1-(cyclopropylmethyl)pyrazol-3-yl]methyl]amino]-2H-furan-5-one (PubChem CID 155301321) has the molecular formula C18H19ClN4O2 and a molecular weight of 358.83 g/mol. Its IUPAC name is 3-[(6-chloro-3-pyridinyl)methyl-[[1-(cyclopropylmethyl)pyrazol-3-yl]methyl]amino]-2H-furan-5-one.

Molecular Properties

Compound Name3-[(6-chloro-3-pyridinyl)methyl-[[1-(cyclopropylmethyl)pyrazol-3-yl]methyl]amino]-2H-furan-5-one
PubChem CID155301321
Molecular FormulaC18H19ClN4O2
Molecular Weight358.83 g/mol
Exact Mass358.12
IUPAC Name3-[(6-chloro-3-pyridinyl)methyl-[[1-(cyclopropylmethyl)pyrazol-3-yl]methyl]amino]-2H-furan-5-one
SMILESO=C1C=C(N(Cc2ccc(Cl)nc2)Cc2ccn(CC3CC3)n2)CO1
InChIInChI=1S/C18H19ClN4O2/c19-17-4-3-14(8-20-17)9-22(16-7-18(24)25-12-16)11-15-5-6-23(21-15)10-13-1-2-13/h3-8,13H,1-2,9-12H2
InChIKeyZQCNZQPSASDTJD-UHFFFAOYSA-N
XLogP2.78
TPSA60.25 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.83
LogP ≤ 52.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 3-[(6-chloro-3-pyridinyl)methyl-[[1-(cyclopropylmethyl)pyrazol-3-yl]methyl]amino]-2H-furan-5-one with MolForge

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Related Compounds

3-[(6-chloro-3-pyridinyl)methyl-(1,3-thiazol-4-ylmethyl)amino]-2H-furan-5-one
CID 155301332
3-[(6-chloro-3-pyridinyl)methyl-[(2-chloro-1,3-thiazol-5-yl)methyl]amino]-2H-furan-5-one
CID 155301324
3-[(6-chloro-3-pyridinyl)methyl-[[2-(2,2-difluoroethyl)-5-methylpyrazol-3-yl]methyl]amino]-2H-furan-5-one
CID 155301337
3-[(6-chloro-3-pyridinyl)methyl-[(5-methyl-2-pentylpyrazol-3-yl)methyl]amino]-2H-furan-5-one
CID 155301127
3-[(6-chloro-3-pyridinyl)methyl-(2,2-difluoroethyl)amino]-2H-furan-5-one;2H-furan-5-one
CID 89124301
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-[2,2-difluoroethyl-[[6-(trifluoromethyl)-3-pyridinyl]methyl]amino]-2H-furan-5-one
CID 134237747
4-[(6-chloro-3-pyridinyl)methyl-ethylamino]-5H-1,3-oxazol-2-one
CID 87081121
3-[[2-(2,2-difluoroethyl)-5-methylpyrazol-3-yl]methyl-[(6-fluoro-3-pyridinyl)methyl]amino]-2H-furan-5-one
CID 155301307
(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
3-[(6-chloro-3-pyridinyl)methylamino]-2H-furan-5-one
CID 59843552
3-[(6-chloro-5-fluoro-3-pyridinyl)methyl-(2,2-difluoroethyl)amino]-2H-furan-5-one
CID 59403118

Frequently Asked Questions

What is the IUPAC name of 3-[(6-chloro-3-pyridinyl)methyl-[[1-(cyclopropylmethyl)pyrazol-3-yl]methyl]amino]-2H-furan-5-one?
The IUPAC name of 3-[(6-chloro-3-pyridinyl)methyl-[[1-(cyclopropylmethyl)pyrazol-3-yl]methyl]amino]-2H-furan-5-one (CID 155301321) is 3-[(6-chloro-3-pyridinyl)methyl-[[1-(cyclopropylmethyl)pyrazol-3-yl]methyl]amino]-2H-furan-5-one.
What is the SMILES notation for 3-[(6-chloro-3-pyridinyl)methyl-[[1-(cyclopropylmethyl)pyrazol-3-yl]methyl]amino]-2H-furan-5-one?
The canonical SMILES for 3-[(6-chloro-3-pyridinyl)methyl-[[1-(cyclopropylmethyl)pyrazol-3-yl]methyl]amino]-2H-furan-5-one is O=C1C=C(N(Cc2ccc(Cl)nc2)Cc2ccn(CC3CC3)n2)CO1.
What is the InChIKey of 3-[(6-chloro-3-pyridinyl)methyl-[[1-(cyclopropylmethyl)pyrazol-3-yl]methyl]amino]-2H-furan-5-one?
The InChIKey is ZQCNZQPSASDTJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19ClN4O2/c19-17-4-3-14(8-20-17)9-22(16-7-18(24)25-12-16)11-15-5-6-23(21-15)10-13-1-2-13/h3-8,13H,1-2,9-12H2.
What are the key properties of 3-[(6-chloro-3-pyridinyl)methyl-[[1-(cyclopropylmethyl)pyrazol-3-yl]methyl]amino]-2H-furan-5-one?
3-[(6-chloro-3-pyridinyl)methyl-[[1-(cyclopropylmethyl)pyrazol-3-yl]methyl]amino]-2H-furan-5-one has a molecular weight of 358.83 g/mol, XLogP of 2.78, 7 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-[[1-(cyclopropylmethyl)pyrazol-3-yl]methyl]amino]-2H-furan-5-one is sourced from PubChem (CID 155301321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).