1-[1-(3-fluorophenyl)-5-methylpyrazol-4-yl]-N,N-bis[(1-methyl-5-phenylimidazol-2-yl)methyl]ethanamine

C34H34FN7 — CID 86287839

IUPAC1-[1-(3-fluorophenyl)-5-methylpyrazol-4-yl]-N,N-bis[(1-methyl-5-phenylimidazol-2-yl)methyl]ethanamine
SMILESCc1c(C(C)N(Cc2ncc(-c3ccccc3)n2C)Cc2ncc(-c3ccccc3)n2C)cnn1-c1cccc(F)c1
InChIInChI=1S/C34H34FN7/c1-24(30-19-38-42(25(30)2)29-17-11-16-28(35)18-29)41(22-33-36-20-31(39(33)3)26-12-7-5-8-13-26)23-34-37-21-32(40(34)4)27-14-9-6-10-15-27/h5-21,24H,22-23H2,1-4H3
InChIKeyODRVRGZSAMBCTM-UHFFFAOYSA-N
MW559.69 g/mol
LogP6.88
Rot. Bonds9

About 1-[1-(3-fluorophenyl)-5-methylpyrazol-4-yl]-N,N-bis[(1-methyl-5-phenylimidazol-2-yl)methyl]ethanamine

1-[1-(3-fluorophenyl)-5-methylpyrazol-4-yl]-N,N-bis[(1-methyl-5-phenylimidazol-2-yl)methyl]ethanamine (PubChem CID 86287839) has the molecular formula C34H34FN7 and a molecular weight of 559.69 g/mol. Its IUPAC name is 1-[1-(3-fluorophenyl)-5-methylpyrazol-4-yl]-N,N-bis[(1-methyl-5-phenylimidazol-2-yl)methyl]ethanamine.

Molecular Properties

Compound Name1-[1-(3-fluorophenyl)-5-methylpyrazol-4-yl]-N,N-bis[(1-methyl-5-phenylimidazol-2-yl)methyl]ethanamine
PubChem CID86287839
Molecular FormulaC34H34FN7
Molecular Weight559.69 g/mol
Exact Mass559.29
IUPAC Name1-[1-(3-fluorophenyl)-5-methylpyrazol-4-yl]-N,N-bis[(1-methyl-5-phenylimidazol-2-yl)methyl]ethanamine
SMILESCc1c(C(C)N(Cc2ncc(-c3ccccc3)n2C)Cc2ncc(-c3ccccc3)n2C)cnn1-c1cccc(F)c1
InChIInChI=1S/C34H34FN7/c1-24(30-19-38-42(25(30)2)29-17-11-16-28(35)18-29)41(22-33-36-20-31(39(33)3)26-12-7-5-8-13-26)23-34-37-21-32(40(34)4)27-14-9-6-10-15-27/h5-21,24H,22-23H2,1-4H3
InChIKeyODRVRGZSAMBCTM-UHFFFAOYSA-N
XLogP6.88
TPSA56.70 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500559.69
LogP ≤ 56.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[1-(3-fluorophenyl)-5-methylpyrazol-4-yl]-N,N-bis[(1-methyl-5-phenylimidazol-2-yl)methyl]ethanamine?
The IUPAC name of 1-[1-(3-fluorophenyl)-5-methylpyrazol-4-yl]-N,N-bis[(1-methyl-5-phenylimidazol-2-yl)methyl]ethanamine (CID 86287839) is 1-[1-(3-fluorophenyl)-5-methylpyrazol-4-yl]-N,N-bis[(1-methyl-5-phenylimidazol-2-yl)methyl]ethanamine.
What is the SMILES notation for 1-[1-(3-fluorophenyl)-5-methylpyrazol-4-yl]-N,N-bis[(1-methyl-5-phenylimidazol-2-yl)methyl]ethanamine?
The canonical SMILES for 1-[1-(3-fluorophenyl)-5-methylpyrazol-4-yl]-N,N-bis[(1-methyl-5-phenylimidazol-2-yl)methyl]ethanamine is Cc1c(C(C)N(Cc2ncc(-c3ccccc3)n2C)Cc2ncc(-c3ccccc3)n2C)cnn1-c1cccc(F)c1.
What is the InChIKey of 1-[1-(3-fluorophenyl)-5-methylpyrazol-4-yl]-N,N-bis[(1-methyl-5-phenylimidazol-2-yl)methyl]ethanamine?
The InChIKey is ODRVRGZSAMBCTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H34FN7/c1-24(30-19-38-42(25(30)2)29-17-11-16-28(35)18-29)41(22-33-36-20-31(39(33)3)26-12-7-5-8-13-26)23-34-37-21-32(40(34)4)27-14-9-6-10-15-27/h5-21,24H,22-23H2,1-4H3.
What are the key properties of 1-[1-(3-fluorophenyl)-5-methylpyrazol-4-yl]-N,N-bis[(1-methyl-5-phenylimidazol-2-yl)methyl]ethanamine?
1-[1-(3-fluorophenyl)-5-methylpyrazol-4-yl]-N,N-bis[(1-methyl-5-phenylimidazol-2-yl)methyl]ethanamine has a molecular weight of 559.69 g/mol, XLogP of 6.88, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(3-fluorophenyl)-5-methylpyrazol-4-yl]-N,N-bis[(1-methyl-5-phenylimidazol-2-yl)methyl]ethanamine is sourced from PubChem (CID 86287839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).