N-[[1-(2,4-difluorophenyl)-3-(2-methylphenyl)pyrazol-4-yl]methyl]-1-(furan-2-yl)methanamine

C22H19F2N3O — CID 25381885

IUPACN-[[1-(2,4-difluorophenyl)-3-(2-methylphenyl)pyrazol-4-yl]methyl]-1-(furan-2-yl)methanamine
SMILESCc1ccccc1-c1nn(-c2ccc(F)cc2F)cc1CNCc1ccco1
InChIInChI=1S/C22H19F2N3O/c1-15-5-2-3-7-19(15)22-16(12-25-13-18-6-4-10-28-18)14-27(26-22)21-9-8-17(23)11-20(21)24/h2-11,14,25H,12-13H2,1H3
InChIKeyVNSSZPJKXKBICO-UHFFFAOYSA-N
MW379.41 g/mol
LogP5.01
Rot. Bonds6

About N-[[1-(2,4-difluorophenyl)-3-(2-methylphenyl)pyrazol-4-yl]methyl]-1-(furan-2-yl)methanamine

N-[[1-(2,4-difluorophenyl)-3-(2-methylphenyl)pyrazol-4-yl]methyl]-1-(furan-2-yl)methanamine (PubChem CID 25381885) has the molecular formula C22H19F2N3O and a molecular weight of 379.41 g/mol. Its IUPAC name is N-[[1-(2,4-difluorophenyl)-3-(2-methylphenyl)pyrazol-4-yl]methyl]-1-(furan-2-yl)methanamine.

Molecular Properties

Compound NameN-[[1-(2,4-difluorophenyl)-3-(2-methylphenyl)pyrazol-4-yl]methyl]-1-(furan-2-yl)methanamine
PubChem CID25381885
Molecular FormulaC22H19F2N3O
Molecular Weight379.41 g/mol
Exact Mass379.15
IUPAC NameN-[[1-(2,4-difluorophenyl)-3-(2-methylphenyl)pyrazol-4-yl]methyl]-1-(furan-2-yl)methanamine
SMILESCc1ccccc1-c1nn(-c2ccc(F)cc2F)cc1CNCc1ccco1
InChIInChI=1S/C22H19F2N3O/c1-15-5-2-3-7-19(15)22-16(12-25-13-18-6-4-10-28-18)14-27(26-22)21-9-8-17(23)11-20(21)24/h2-11,14,25H,12-13H2,1H3
InChIKeyVNSSZPJKXKBICO-UHFFFAOYSA-N
XLogP5.01
TPSA42.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500379.41
LogP ≤ 55.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[[1-(2,4-difluorophenyl)-3-(2-methylphenyl)pyrazol-4-yl]methyl]-1-(furan-2-yl)methanamine?
The IUPAC name of N-[[1-(2,4-difluorophenyl)-3-(2-methylphenyl)pyrazol-4-yl]methyl]-1-(furan-2-yl)methanamine (CID 25381885) is N-[[1-(2,4-difluorophenyl)-3-(2-methylphenyl)pyrazol-4-yl]methyl]-1-(furan-2-yl)methanamine.
What is the SMILES notation for N-[[1-(2,4-difluorophenyl)-3-(2-methylphenyl)pyrazol-4-yl]methyl]-1-(furan-2-yl)methanamine?
The canonical SMILES for N-[[1-(2,4-difluorophenyl)-3-(2-methylphenyl)pyrazol-4-yl]methyl]-1-(furan-2-yl)methanamine is Cc1ccccc1-c1nn(-c2ccc(F)cc2F)cc1CNCc1ccco1.
What is the InChIKey of N-[[1-(2,4-difluorophenyl)-3-(2-methylphenyl)pyrazol-4-yl]methyl]-1-(furan-2-yl)methanamine?
The InChIKey is VNSSZPJKXKBICO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19F2N3O/c1-15-5-2-3-7-19(15)22-16(12-25-13-18-6-4-10-28-18)14-27(26-22)21-9-8-17(23)11-20(21)24/h2-11,14,25H,12-13H2,1H3.
What are the key properties of N-[[1-(2,4-difluorophenyl)-3-(2-methylphenyl)pyrazol-4-yl]methyl]-1-(furan-2-yl)methanamine?
N-[[1-(2,4-difluorophenyl)-3-(2-methylphenyl)pyrazol-4-yl]methyl]-1-(furan-2-yl)methanamine has a molecular weight of 379.41 g/mol, XLogP of 5.01, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-(2,4-difluorophenyl)-3-(2-methylphenyl)pyrazol-4-yl]methyl]-1-(furan-2-yl)methanamine is sourced from PubChem (CID 25381885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).