N-[[1-[4-(4-fluorophenyl)phenyl]-5-(furan-2-yl)pyrazol-4-yl]methyl]butan-1-amine

C24H24FN3O — CID 69363559

IUPACN-[[1-[4-(4-fluorophenyl)phenyl]-5-(furan-2-yl)pyrazol-4-yl]methyl]butan-1-amine
SMILESCCCCNCc1cnn(-c2ccc(-c3ccc(F)cc3)cc2)c1-c1ccco1
InChIInChI=1S/C24H24FN3O/c1-2-3-14-26-16-20-17-27-28(24(20)23-5-4-15-29-23)22-12-8-19(9-13-22)18-6-10-21(25)11-7-18/h4-13,15,17,26H,2-3,14,16H2,1H3
InChIKeyPVIIWDHLBOKISO-UHFFFAOYSA-N
MW389.47 g/mol
LogP5.83
Rot. Bonds8

About N-[[1-[4-(4-fluorophenyl)phenyl]-5-(furan-2-yl)pyrazol-4-yl]methyl]butan-1-amine

N-[[1-[4-(4-fluorophenyl)phenyl]-5-(furan-2-yl)pyrazol-4-yl]methyl]butan-1-amine (PubChem CID 69363559) has the molecular formula C24H24FN3O and a molecular weight of 389.47 g/mol. Its IUPAC name is N-[[1-[4-(4-fluorophenyl)phenyl]-5-(furan-2-yl)pyrazol-4-yl]methyl]butan-1-amine.

Molecular Properties

Compound NameN-[[1-[4-(4-fluorophenyl)phenyl]-5-(furan-2-yl)pyrazol-4-yl]methyl]butan-1-amine
PubChem CID69363559
Molecular FormulaC24H24FN3O
Molecular Weight389.47 g/mol
Exact Mass389.19
IUPAC NameN-[[1-[4-(4-fluorophenyl)phenyl]-5-(furan-2-yl)pyrazol-4-yl]methyl]butan-1-amine
SMILESCCCCNCc1cnn(-c2ccc(-c3ccc(F)cc3)cc2)c1-c1ccco1
InChIInChI=1S/C24H24FN3O/c1-2-3-14-26-16-20-17-27-28(24(20)23-5-4-15-29-23)22-12-8-19(9-13-22)18-6-10-21(25)11-7-18/h4-13,15,17,26H,2-3,14,16H2,1H3
InChIKeyPVIIWDHLBOKISO-UHFFFAOYSA-N
XLogP5.83
TPSA42.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500389.47
LogP ≤ 55.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[[1-[4-(4-fluorophenyl)phenyl]-5-(furan-2-yl)pyrazol-4-yl]methyl]butan-1-amine?
The IUPAC name of N-[[1-[4-(4-fluorophenyl)phenyl]-5-(furan-2-yl)pyrazol-4-yl]methyl]butan-1-amine (CID 69363559) is N-[[1-[4-(4-fluorophenyl)phenyl]-5-(furan-2-yl)pyrazol-4-yl]methyl]butan-1-amine.
What is the SMILES notation for N-[[1-[4-(4-fluorophenyl)phenyl]-5-(furan-2-yl)pyrazol-4-yl]methyl]butan-1-amine?
The canonical SMILES for N-[[1-[4-(4-fluorophenyl)phenyl]-5-(furan-2-yl)pyrazol-4-yl]methyl]butan-1-amine is CCCCNCc1cnn(-c2ccc(-c3ccc(F)cc3)cc2)c1-c1ccco1.
What is the InChIKey of N-[[1-[4-(4-fluorophenyl)phenyl]-5-(furan-2-yl)pyrazol-4-yl]methyl]butan-1-amine?
The InChIKey is PVIIWDHLBOKISO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24FN3O/c1-2-3-14-26-16-20-17-27-28(24(20)23-5-4-15-29-23)22-12-8-19(9-13-22)18-6-10-21(25)11-7-18/h4-13,15,17,26H,2-3,14,16H2,1H3.
What are the key properties of N-[[1-[4-(4-fluorophenyl)phenyl]-5-(furan-2-yl)pyrazol-4-yl]methyl]butan-1-amine?
N-[[1-[4-(4-fluorophenyl)phenyl]-5-(furan-2-yl)pyrazol-4-yl]methyl]butan-1-amine has a molecular weight of 389.47 g/mol, XLogP of 5.83, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-[4-(4-fluorophenyl)phenyl]-5-(furan-2-yl)pyrazol-4-yl]methyl]butan-1-amine is sourced from PubChem (CID 69363559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).