(4-chloro-1-benzofuran-2-yl)-(1-methylpyrazol-4-yl)methanamine

C13H12ClN3O — CID 113277074

IUPAC(4-chloro-1-benzofuran-2-yl)-(1-methylpyrazol-4-yl)methanamine
SMILESCn1cc(C(N)c2cc3c(Cl)cccc3o2)cn1
InChIInChI=1S/C13H12ClN3O/c1-17-7-8(6-16-17)13(15)12-5-9-10(14)3-2-4-11(9)18-12/h2-7,13H,15H2,1H3
InChIKeyGYFWIXCLJCRICA-UHFFFAOYSA-N
MW261.71 g/mol
LogP2.87
Rot. Bonds2

About (4-chloro-1-benzofuran-2-yl)-(1-methylpyrazol-4-yl)methanamine

(4-chloro-1-benzofuran-2-yl)-(1-methylpyrazol-4-yl)methanamine (PubChem CID 113277074) has the molecular formula C13H12ClN3O and a molecular weight of 261.71 g/mol. Its IUPAC name is (4-chloro-1-benzofuran-2-yl)-(1-methylpyrazol-4-yl)methanamine.

Molecular Properties

Compound Name(4-chloro-1-benzofuran-2-yl)-(1-methylpyrazol-4-yl)methanamine
PubChem CID113277074
Molecular FormulaC13H12ClN3O
Molecular Weight261.71 g/mol
Exact Mass261.07
IUPAC Name(4-chloro-1-benzofuran-2-yl)-(1-methylpyrazol-4-yl)methanamine
SMILESCn1cc(C(N)c2cc3c(Cl)cccc3o2)cn1
InChIInChI=1S/C13H12ClN3O/c1-17-7-8(6-16-17)13(15)12-5-9-10(14)3-2-4-11(9)18-12/h2-7,13H,15H2,1H3
InChIKeyGYFWIXCLJCRICA-UHFFFAOYSA-N
XLogP2.87
TPSA56.98 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.71
LogP ≤ 52.87
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
(4-chloro-1-benzofuran-2-yl)-(4-chlorophenyl)methanamine
CID 114321372
(4-chloro-1-benzofuran-2-yl)-(4-fluorophenyl)methanamine
CID 114321381
(4-bromophenyl)-(4-chloro-1-benzofuran-2-yl)methanamine
CID 114321349
(4-chloro-1-benzofuran-2-yl)-(1,3,5-trimethylpyrazol-4-yl)methanamine
CID 114321377
[(3-chloro-2-pyridinyl)-(1-methylpyrazol-4-yl)methyl]hydrazine
CID 103445861
(2,4-dichlorophenyl)-(1-methylpyrazol-4-yl)methanamine
CID 43124207
(2-chloro-3-methylphenyl)-(1-methylpyrazol-4-yl)methanamine
CID 115808803
(3-cyclobutylphenyl)-(1-methylpyrazol-4-yl)methanamine
CID 114603326
(4-chloro-1-benzofuran-2-yl)-(2-chloro-4-fluorophenyl)methanamine
CID 114321348
[3-[(2-chlorophenyl)methyl]-1,2,4-oxadiazol-5-yl]-(1-methylpyrazol-4-yl)methanamine
CID 115288896
2-(4-chloro-1-benzofuran-2-yl)propan-1-amine
CID 117119913

Frequently Asked Questions

What is the IUPAC name of (4-chloro-1-benzofuran-2-yl)-(1-methylpyrazol-4-yl)methanamine?
The IUPAC name of (4-chloro-1-benzofuran-2-yl)-(1-methylpyrazol-4-yl)methanamine (CID 113277074) is (4-chloro-1-benzofuran-2-yl)-(1-methylpyrazol-4-yl)methanamine.
What is the SMILES notation for (4-chloro-1-benzofuran-2-yl)-(1-methylpyrazol-4-yl)methanamine?
The canonical SMILES for (4-chloro-1-benzofuran-2-yl)-(1-methylpyrazol-4-yl)methanamine is Cn1cc(C(N)c2cc3c(Cl)cccc3o2)cn1.
What is the InChIKey of (4-chloro-1-benzofuran-2-yl)-(1-methylpyrazol-4-yl)methanamine?
The InChIKey is GYFWIXCLJCRICA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12ClN3O/c1-17-7-8(6-16-17)13(15)12-5-9-10(14)3-2-4-11(9)18-12/h2-7,13H,15H2,1H3.
What are the key properties of (4-chloro-1-benzofuran-2-yl)-(1-methylpyrazol-4-yl)methanamine?
(4-chloro-1-benzofuran-2-yl)-(1-methylpyrazol-4-yl)methanamine has a molecular weight of 261.71 g/mol, XLogP of 2.87, 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-methylpyrazol-4-yl)methanamine is sourced from PubChem (CID 113277074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).