(4-chloro-1-benzofuran-2-yl)-(1,3,5-trimethylpyrazol-4-yl)methanamine

C15H16ClN3O — CID 114321377

IUPAC(4-chloro-1-benzofuran-2-yl)-(1,3,5-trimethylpyrazol-4-yl)methanamine
SMILESCc1nn(C)c(C)c1C(N)c1cc2c(Cl)cccc2o1
InChIInChI=1S/C15H16ClN3O/c1-8-14(9(2)19(3)18-8)15(17)13-7-10-11(16)5-4-6-12(10)20-13/h4-7,15H,17H2,1-3H3
InChIKeyLNNKMPKVBBIUBL-UHFFFAOYSA-N
MW289.77 g/mol
LogP3.48
Rot. Bonds2

About (4-chloro-1-benzofuran-2-yl)-(1,3,5-trimethylpyrazol-4-yl)methanamine

(4-chloro-1-benzofuran-2-yl)-(1,3,5-trimethylpyrazol-4-yl)methanamine (PubChem CID 114321377) has the molecular formula C15H16ClN3O and a molecular weight of 289.77 g/mol. Its IUPAC name is (4-chloro-1-benzofuran-2-yl)-(1,3,5-trimethylpyrazol-4-yl)methanamine.

Molecular Properties

Compound Name(4-chloro-1-benzofuran-2-yl)-(1,3,5-trimethylpyrazol-4-yl)methanamine
PubChem CID114321377
Molecular FormulaC15H16ClN3O
Molecular Weight289.77 g/mol
Exact Mass289.10
IUPAC Name(4-chloro-1-benzofuran-2-yl)-(1,3,5-trimethylpyrazol-4-yl)methanamine
SMILESCc1nn(C)c(C)c1C(N)c1cc2c(Cl)cccc2o1
InChIInChI=1S/C15H16ClN3O/c1-8-14(9(2)19(3)18-8)15(17)13-7-10-11(16)5-4-6-12(10)20-13/h4-7,15H,17H2,1-3H3
InChIKeyLNNKMPKVBBIUBL-UHFFFAOYSA-N
XLogP3.48
TPSA56.98 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.77
LogP ≤ 53.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(4-chloro-1-benzofuran-2-yl)-(2-methylpyrazol-3-yl)methanamine
CID 106758771
(2-chlorophenyl)-(1,3,5-trimethylpyrazol-4-yl)methanamine
CID 115580073
(4-chloro-1-benzofuran-2-yl)-(1-methylpyrazol-4-yl)methanamine
CID 113277074
(4-chloro-1-benzofuran-2-yl)-(4-chlorophenyl)methanamine
CID 114321372
(3,6-dimethyl-1-benzofuran-2-yl)-(1,3,5-trimethylpyrazol-4-yl)methanamine
CID 63640455
2-(2,3-dichlorophenyl)-1-(1,3,5-trimethylpyrazol-4-yl)ethanamine
CID 107311802
2-(4-chloro-1-benzofuran-2-yl)propan-1-amine
CID 117119913
(4-chloro-1-benzofuran-2-yl)-(4-fluorophenyl)methanamine
CID 114321381
(4-bromophenyl)-(4-chloro-1-benzofuran-2-yl)methanamine
CID 114321349
(6-bromo-3-methyl-1-benzofuran-2-yl)-(1,3,5-trimethylpyrazol-4-yl)methanamine
CID 102949445
(3-propylphenyl)-(1,3,5-trimethylpyrazol-4-yl)methanamine
CID 105187932
(4-chloro-1-benzofuran-2-yl)-(2-chloro-4-fluorophenyl)methanamine
CID 114321348

Frequently Asked Questions

What is the IUPAC name of (4-chloro-1-benzofuran-2-yl)-(1,3,5-trimethylpyrazol-4-yl)methanamine?
The IUPAC name of (4-chloro-1-benzofuran-2-yl)-(1,3,5-trimethylpyrazol-4-yl)methanamine (CID 114321377) is (4-chloro-1-benzofuran-2-yl)-(1,3,5-trimethylpyrazol-4-yl)methanamine.
What is the SMILES notation for (4-chloro-1-benzofuran-2-yl)-(1,3,5-trimethylpyrazol-4-yl)methanamine?
The canonical SMILES for (4-chloro-1-benzofuran-2-yl)-(1,3,5-trimethylpyrazol-4-yl)methanamine is Cc1nn(C)c(C)c1C(N)c1cc2c(Cl)cccc2o1.
What is the InChIKey of (4-chloro-1-benzofuran-2-yl)-(1,3,5-trimethylpyrazol-4-yl)methanamine?
The InChIKey is LNNKMPKVBBIUBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16ClN3O/c1-8-14(9(2)19(3)18-8)15(17)13-7-10-11(16)5-4-6-12(10)20-13/h4-7,15H,17H2,1-3H3.
What are the key properties of (4-chloro-1-benzofuran-2-yl)-(1,3,5-trimethylpyrazol-4-yl)methanamine?
(4-chloro-1-benzofuran-2-yl)-(1,3,5-trimethylpyrazol-4-yl)methanamine has a molecular weight of 289.77 g/mol, XLogP of 3.48, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-chloro-1-benzofuran-2-yl)-(1,3,5-trimethylpyrazol-4-yl)methanamine is sourced from PubChem (CID 114321377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).