N-[(5-chloro-3-ethyl-1-methylpyrazol-4-yl)methyl]-N-(furan-2-ylmethyl)-3-methylbutan-2-amine

C17H26ClN3O — CID 50955158

IUPACN-[(5-chloro-3-ethyl-1-methylpyrazol-4-yl)methyl]-N-(furan-2-ylmethyl)-3-methylbutan-2-amine
SMILESCCc1nn(C)c(Cl)c1CN(Cc1ccco1)C(C)C(C)C
InChIInChI=1S/C17H26ClN3O/c1-6-16-15(17(18)20(5)19-16)11-21(13(4)12(2)3)10-14-8-7-9-22-14/h7-9,12-13H,6,10-11H2,1-5H3
InChIKeyRISZBFKQXCQDLI-UHFFFAOYSA-N
MW323.87 g/mol
LogP4.28
Rot. Bonds7

About N-[(5-chloro-3-ethyl-1-methylpyrazol-4-yl)methyl]-N-(furan-2-ylmethyl)-3-methylbutan-2-amine

N-[(5-chloro-3-ethyl-1-methylpyrazol-4-yl)methyl]-N-(furan-2-ylmethyl)-3-methylbutan-2-amine (PubChem CID 50955158) has the molecular formula C17H26ClN3O and a molecular weight of 323.87 g/mol. Its IUPAC name is N-[(5-chloro-3-ethyl-1-methylpyrazol-4-yl)methyl]-N-(furan-2-ylmethyl)-3-methylbutan-2-amine.

Molecular Properties

Compound NameN-[(5-chloro-3-ethyl-1-methylpyrazol-4-yl)methyl]-N-(furan-2-ylmethyl)-3-methylbutan-2-amine
PubChem CID50955158
Molecular FormulaC17H26ClN3O
Molecular Weight323.87 g/mol
Exact Mass323.18
IUPAC NameN-[(5-chloro-3-ethyl-1-methylpyrazol-4-yl)methyl]-N-(furan-2-ylmethyl)-3-methylbutan-2-amine
SMILESCCc1nn(C)c(Cl)c1CN(Cc1ccco1)C(C)C(C)C
InChIInChI=1S/C17H26ClN3O/c1-6-16-15(17(18)20(5)19-16)11-21(13(4)12(2)3)10-14-8-7-9-22-14/h7-9,12-13H,6,10-11H2,1-5H3
InChIKeyRISZBFKQXCQDLI-UHFFFAOYSA-N
XLogP4.28
TPSA34.20 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.87
LogP ≤ 54.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-benzyl-5-chloro-N-(furan-2-ylmethyl)-3-methylpyrazole-4-carboxamide
CID 2563157
1-[(2-chlorophenyl)methyl]-N-(furan-2-ylmethyl)-3,5-dimethylpyrazole-4-carboxamide
CID 2082104
3-(3,5-dimethyl-1H-pyrazol-1-yl)-N-(2-furylmethyl)-N-(2-morpholin-4-ylethyl)propan-1-amine
CID 46988600
2-[[(5-chloro-1,3-dimethyl-1H-pyrazol-4-yl)methyl](2-furylmethyl)amino]butan-1-ol
CID 50962252
N-(furan-2-ylmethyl)-2-[2-(1,3,5-trimethylpyrazol-4-yl)pyrrolidin-1-yl]acetamide
CID 56780691
2-[2-[(3,5-dimethylpyrazol-1-yl)methyl]pyrrolidin-1-yl]-N-(furan-2-ylmethyl)-N-methylacetamide
CID 56781093
2-[3-(3,5-dimethylpyrazol-1-yl)azetidin-1-yl]-N-(furan-2-ylmethyl)-N-methylacetamide
CID 56781849
2-[2-[(3,5-dimethylpyrazol-1-yl)methyl]piperidin-1-yl]-N-(furan-2-ylmethyl)-N-methylacetamide
CID 72043784
N-(furan-2-ylmethyl)-2-[2-(5-methoxy-1,3-dimethylpyrazol-4-yl)pyrrolidin-1-yl]-N-methylacetamide
CID 72140959
2-[2-(5-chloro-1,3-dimethylpyrazol-4-yl)pyrrolidin-1-yl]-N-(furan-2-ylmethyl)acetamide
CID 72141620
(5-Chlorofuran-2-yl)-[2-(5-methoxy-1,3-dimethylpyrazol-4-yl)pyrrolidin-1-yl]methanone
CID 72143345
(5-Chlorofuran-2-yl)-[2-(1,3,5-trimethylpyrazol-4-yl)pyrrolidin-1-yl]methanone
CID 72143562

Frequently Asked Questions

What is the IUPAC name of N-[(5-chloro-3-ethyl-1-methylpyrazol-4-yl)methyl]-N-(furan-2-ylmethyl)-3-methylbutan-2-amine?
The IUPAC name of N-[(5-chloro-3-ethyl-1-methylpyrazol-4-yl)methyl]-N-(furan-2-ylmethyl)-3-methylbutan-2-amine (CID 50955158) is N-[(5-chloro-3-ethyl-1-methylpyrazol-4-yl)methyl]-N-(furan-2-ylmethyl)-3-methylbutan-2-amine.
What is the SMILES notation for N-[(5-chloro-3-ethyl-1-methylpyrazol-4-yl)methyl]-N-(furan-2-ylmethyl)-3-methylbutan-2-amine?
The canonical SMILES for N-[(5-chloro-3-ethyl-1-methylpyrazol-4-yl)methyl]-N-(furan-2-ylmethyl)-3-methylbutan-2-amine is CCc1nn(C)c(Cl)c1CN(Cc1ccco1)C(C)C(C)C.
What is the InChIKey of N-[(5-chloro-3-ethyl-1-methylpyrazol-4-yl)methyl]-N-(furan-2-ylmethyl)-3-methylbutan-2-amine?
The InChIKey is RISZBFKQXCQDLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26ClN3O/c1-6-16-15(17(18)20(5)19-16)11-21(13(4)12(2)3)10-14-8-7-9-22-14/h7-9,12-13H,6,10-11H2,1-5H3.
What are the key properties of N-[(5-chloro-3-ethyl-1-methylpyrazol-4-yl)methyl]-N-(furan-2-ylmethyl)-3-methylbutan-2-amine?
N-[(5-chloro-3-ethyl-1-methylpyrazol-4-yl)methyl]-N-(furan-2-ylmethyl)-3-methylbutan-2-amine has a molecular weight of 323.87 g/mol, XLogP of 4.28, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-chloro-3-ethyl-1-methylpyrazol-4-yl)methyl]-N-(furan-2-ylmethyl)-3-methylbutan-2-amine is sourced from PubChem (CID 50955158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).