2-(5-chloro-1,3-dimethylpyrazol-4-yl)-1-(1,3-dihydro-2-benzofuran-5-yl)-N-methylethanamine

C16H20ClN3O — CID 105034936

IUPAC2-(5-chloro-1,3-dimethylpyrazol-4-yl)-1-(1,3-dihydro-2-benzofuran-5-yl)-N-methylethanamine
SMILESCNC(Cc1c(C)nn(C)c1Cl)c1ccc2c(c1)COC2
InChIInChI=1S/C16H20ClN3O/c1-10-14(16(17)20(3)19-10)7-15(18-2)11-4-5-12-8-21-9-13(12)6-11/h4-6,15,18H,7-9H2,1-3H3
InChIKeyRJLFKOJAMRKQQY-UHFFFAOYSA-N
MW305.81 g/mol
LogP2.92
Rot. Bonds4

About 2-(5-chloro-1,3-dimethylpyrazol-4-yl)-1-(1,3-dihydro-2-benzofuran-5-yl)-N-methylethanamine

2-(5-chloro-1,3-dimethylpyrazol-4-yl)-1-(1,3-dihydro-2-benzofuran-5-yl)-N-methylethanamine (PubChem CID 105034936) has the molecular formula C16H20ClN3O and a molecular weight of 305.81 g/mol. Its IUPAC name is 2-(5-chloro-1,3-dimethylpyrazol-4-yl)-1-(1,3-dihydro-2-benzofuran-5-yl)-N-methylethanamine.

Molecular Properties

Compound Name2-(5-chloro-1,3-dimethylpyrazol-4-yl)-1-(1,3-dihydro-2-benzofuran-5-yl)-N-methylethanamine
PubChem CID105034936
Molecular FormulaC16H20ClN3O
Molecular Weight305.81 g/mol
Exact Mass305.13
IUPAC Name2-(5-chloro-1,3-dimethylpyrazol-4-yl)-1-(1,3-dihydro-2-benzofuran-5-yl)-N-methylethanamine
SMILESCNC(Cc1c(C)nn(C)c1Cl)c1ccc2c(c1)COC2
InChIInChI=1S/C16H20ClN3O/c1-10-14(16(17)20(3)19-10)7-15(18-2)11-4-5-12-8-21-9-13(12)6-11/h4-6,15,18H,7-9H2,1-3H3
InChIKeyRJLFKOJAMRKQQY-UHFFFAOYSA-N
XLogP2.92
TPSA39.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.81
LogP ≤ 52.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-(5-chloro-1,3-dimethylpyrazol-4-yl)-1-(1,3-dihydro-2-benzofuran-5-yl)-N-methylethanamine with MolForge

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Related Compounds

[2-(5-chloro-1,3-dimethylpyrazol-4-yl)-1-(1,3-dihydro-2-benzofuran-5-yl)ethyl]hydrazine
CID 105333997
2-(4-chlorophenyl)-1-(1,3-dihydro-2-benzofuran-5-yl)-N-methylethanamine
CID 63019172
2-(5-chloro-1,3-dimethylpyrazol-4-yl)-N-methyl-1-pyridin-3-ylethanamine
CID 113470221
1-(1,3-dihydro-2-benzofuran-5-yl)-2-(4,5-dimethyl-1,3-thiazol-2-yl)-N-methylethanamine
CID 105019704
2-(5-chloro-1,3-dimethylpyrazol-4-yl)-N-methyl-1-(2-methylpyrazol-3-yl)ethanamine
CID 105180440
2-(5-chloro-1,3-dimethylpyrazol-4-yl)-1-(2,5-dimethylpyrazol-3-yl)-N-methylethanamine
CID 105180408
1-(1,3-dihydro-2-benzofuran-5-yl)-2-(furan-3-yl)-N-methylethanamine
CID 105029864
1-(1,3-dihydro-2-benzofuran-5-yl)-2-(2-ethyl-1,2,4-triazol-3-yl)-N-methylethanamine
CID 105001978
2-(5-chloro-1,3-dimethylpyrazol-4-yl)-N-methyl-1-(2-methyl-3-pyridinyl)ethanamine
CID 105180268
1-(2-bromo-4-methylphenyl)-2-(5-chloro-1,3-dimethylpyrazol-4-yl)-N-methylethanamine
CID 105034943
2-(5-chloro-1,3-dimethylpyrazol-4-yl)-1-(2,4-dibromophenyl)-N-methylethanamine
CID 107946702
1-(2-bromo-4-chlorophenyl)-2-(5-chloro-1,3-dimethylpyrazol-4-yl)-N-methylethanamine
CID 107995113

Frequently Asked Questions

What is the IUPAC name of 2-(5-chloro-1,3-dimethylpyrazol-4-yl)-1-(1,3-dihydro-2-benzofuran-5-yl)-N-methylethanamine?
The IUPAC name of 2-(5-chloro-1,3-dimethylpyrazol-4-yl)-1-(1,3-dihydro-2-benzofuran-5-yl)-N-methylethanamine (CID 105034936) is 2-(5-chloro-1,3-dimethylpyrazol-4-yl)-1-(1,3-dihydro-2-benzofuran-5-yl)-N-methylethanamine.
What is the SMILES notation for 2-(5-chloro-1,3-dimethylpyrazol-4-yl)-1-(1,3-dihydro-2-benzofuran-5-yl)-N-methylethanamine?
The canonical SMILES for 2-(5-chloro-1,3-dimethylpyrazol-4-yl)-1-(1,3-dihydro-2-benzofuran-5-yl)-N-methylethanamine is CNC(Cc1c(C)nn(C)c1Cl)c1ccc2c(c1)COC2.
What is the InChIKey of 2-(5-chloro-1,3-dimethylpyrazol-4-yl)-1-(1,3-dihydro-2-benzofuran-5-yl)-N-methylethanamine?
The InChIKey is RJLFKOJAMRKQQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20ClN3O/c1-10-14(16(17)20(3)19-10)7-15(18-2)11-4-5-12-8-21-9-13(12)6-11/h4-6,15,18H,7-9H2,1-3H3.
What are the key properties of 2-(5-chloro-1,3-dimethylpyrazol-4-yl)-1-(1,3-dihydro-2-benzofuran-5-yl)-N-methylethanamine?
2-(5-chloro-1,3-dimethylpyrazol-4-yl)-1-(1,3-dihydro-2-benzofuran-5-yl)-N-methylethanamine has a molecular weight of 305.81 g/mol, XLogP of 2.92, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-chloro-1,3-dimethylpyrazol-4-yl)-1-(1,3-dihydro-2-benzofuran-5-yl)-N-methylethanamine is sourced from PubChem (CID 105034936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).