1-[3-(1-benzofuran-2-yl)-1-benzylpyrazol-4-yl]-N-[(1-ethylimidazol-2-yl)methyl]-N-methylmethanamine

C26H27N5O — CID 42196597

IUPAC1-[3-(1-benzofuran-2-yl)-1-benzylpyrazol-4-yl]-N-[(1-ethylimidazol-2-yl)methyl]-N-methylmethanamine
SMILESCCn1ccnc1CN(C)Cc1cn(Cc2ccccc2)nc1-c1cc2ccccc2o1
InChIInChI=1S/C26H27N5O/c1-3-30-14-13-27-25(30)19-29(2)17-22-18-31(16-20-9-5-4-6-10-20)28-26(22)24-15-21-11-7-8-12-23(21)32-24/h4-15,18H,3,16-17,19H2,1-2H3
InChIKeyXNIQDSYTLKCDQN-UHFFFAOYSA-N
MW425.54 g/mol
LogP5.19
Rot. Bonds8

About 1-[3-(1-benzofuran-2-yl)-1-benzylpyrazol-4-yl]-N-[(1-ethylimidazol-2-yl)methyl]-N-methylmethanamine

1-[3-(1-benzofuran-2-yl)-1-benzylpyrazol-4-yl]-N-[(1-ethylimidazol-2-yl)methyl]-N-methylmethanamine (PubChem CID 42196597) has the molecular formula C26H27N5O and a molecular weight of 425.54 g/mol. Its IUPAC name is 1-[3-(1-benzofuran-2-yl)-1-benzylpyrazol-4-yl]-N-[(1-ethylimidazol-2-yl)methyl]-N-methylmethanamine.

Molecular Properties

Compound Name1-[3-(1-benzofuran-2-yl)-1-benzylpyrazol-4-yl]-N-[(1-ethylimidazol-2-yl)methyl]-N-methylmethanamine
PubChem CID42196597
Molecular FormulaC26H27N5O
Molecular Weight425.54 g/mol
Exact Mass425.22
IUPAC Name1-[3-(1-benzofuran-2-yl)-1-benzylpyrazol-4-yl]-N-[(1-ethylimidazol-2-yl)methyl]-N-methylmethanamine
SMILESCCn1ccnc1CN(C)Cc1cn(Cc2ccccc2)nc1-c1cc2ccccc2o1
InChIInChI=1S/C26H27N5O/c1-3-30-14-13-27-25(30)19-29(2)17-22-18-31(16-20-9-5-4-6-10-20)28-26(22)24-15-21-11-7-8-12-23(21)32-24/h4-15,18H,3,16-17,19H2,1-2H3
InChIKeyXNIQDSYTLKCDQN-UHFFFAOYSA-N
XLogP5.19
TPSA52.02 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500425.54
LogP ≤ 55.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[3-(1-benzofuran-2-yl)-1-benzylpyrazol-4-yl]-N-[(1-ethylimidazol-2-yl)methyl]-N-methylmethanamine?
The IUPAC name of 1-[3-(1-benzofuran-2-yl)-1-benzylpyrazol-4-yl]-N-[(1-ethylimidazol-2-yl)methyl]-N-methylmethanamine (CID 42196597) is 1-[3-(1-benzofuran-2-yl)-1-benzylpyrazol-4-yl]-N-[(1-ethylimidazol-2-yl)methyl]-N-methylmethanamine.
What is the SMILES notation for 1-[3-(1-benzofuran-2-yl)-1-benzylpyrazol-4-yl]-N-[(1-ethylimidazol-2-yl)methyl]-N-methylmethanamine?
The canonical SMILES for 1-[3-(1-benzofuran-2-yl)-1-benzylpyrazol-4-yl]-N-[(1-ethylimidazol-2-yl)methyl]-N-methylmethanamine is CCn1ccnc1CN(C)Cc1cn(Cc2ccccc2)nc1-c1cc2ccccc2o1.
What is the InChIKey of 1-[3-(1-benzofuran-2-yl)-1-benzylpyrazol-4-yl]-N-[(1-ethylimidazol-2-yl)methyl]-N-methylmethanamine?
The InChIKey is XNIQDSYTLKCDQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27N5O/c1-3-30-14-13-27-25(30)19-29(2)17-22-18-31(16-20-9-5-4-6-10-20)28-26(22)24-15-21-11-7-8-12-23(21)32-24/h4-15,18H,3,16-17,19H2,1-2H3.
What are the key properties of 1-[3-(1-benzofuran-2-yl)-1-benzylpyrazol-4-yl]-N-[(1-ethylimidazol-2-yl)methyl]-N-methylmethanamine?
1-[3-(1-benzofuran-2-yl)-1-benzylpyrazol-4-yl]-N-[(1-ethylimidazol-2-yl)methyl]-N-methylmethanamine has a molecular weight of 425.54 g/mol, XLogP of 5.19, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(1-benzofuran-2-yl)-1-benzylpyrazol-4-yl]-N-[(1-ethylimidazol-2-yl)methyl]-N-methylmethanamine is sourced from PubChem (CID 42196597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).