N-[(2-chlorophenyl)methyl]-3-[5-(3-fluorophenyl)-1-(4-hydroxyphenyl)pyrazol-3-yl]propanamide

C25H21ClFN3O2 — CID 56603454

IUPACN-[(2-chlorophenyl)methyl]-3-[5-(3-fluorophenyl)-1-(4-hydroxyphenyl)pyrazol-3-yl]propanamide
SMILESO=C(CCc1cc(-c2cccc(F)c2)n(-c2ccc(O)cc2)n1)NCc1ccccc1Cl
InChIInChI=1S/C25H21ClFN3O2/c26-23-7-2-1-4-18(23)16-28-25(32)13-8-20-15-24(17-5-3-6-19(27)14-17)30(29-20)21-9-11-22(31)12-10-21/h1-7,9-12,14-15,31H,8,13,16H2,(H,28,32)
InChIKeyILBMFFQMMYDZBO-UHFFFAOYSA-N
MW449.91 g/mol
LogP5.29
Rot. Bonds7

About N-[(2-chlorophenyl)methyl]-3-[5-(3-fluorophenyl)-1-(4-hydroxyphenyl)pyrazol-3-yl]propanamide

N-[(2-chlorophenyl)methyl]-3-[5-(3-fluorophenyl)-1-(4-hydroxyphenyl)pyrazol-3-yl]propanamide (PubChem CID 56603454) has the molecular formula C25H21ClFN3O2 and a molecular weight of 449.91 g/mol. Its IUPAC name is N-[(2-chlorophenyl)methyl]-3-[5-(3-fluorophenyl)-1-(4-hydroxyphenyl)pyrazol-3-yl]propanamide.

Molecular Properties

Compound NameN-[(2-chlorophenyl)methyl]-3-[5-(3-fluorophenyl)-1-(4-hydroxyphenyl)pyrazol-3-yl]propanamide
PubChem CID56603454
Molecular FormulaC25H21ClFN3O2
Molecular Weight449.91 g/mol
Exact Mass449.13
IUPAC NameN-[(2-chlorophenyl)methyl]-3-[5-(3-fluorophenyl)-1-(4-hydroxyphenyl)pyrazol-3-yl]propanamide
SMILESO=C(CCc1cc(-c2cccc(F)c2)n(-c2ccc(O)cc2)n1)NCc1ccccc1Cl
InChIInChI=1S/C25H21ClFN3O2/c26-23-7-2-1-4-18(23)16-28-25(32)13-8-20-15-24(17-5-3-6-19(27)14-17)30(29-20)21-9-11-22(31)12-10-21/h1-7,9-12,14-15,31H,8,13,16H2,(H,28,32)
InChIKeyILBMFFQMMYDZBO-UHFFFAOYSA-N
XLogP5.29
TPSA67.15 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.91
LogP ≤ 55.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[(2-chlorophenyl)methyl]-3-[5-(3-fluorophenyl)-1-(4-hydroxyphenyl)pyrazol-3-yl]propanamide?
The IUPAC name of N-[(2-chlorophenyl)methyl]-3-[5-(3-fluorophenyl)-1-(4-hydroxyphenyl)pyrazol-3-yl]propanamide (CID 56603454) is N-[(2-chlorophenyl)methyl]-3-[5-(3-fluorophenyl)-1-(4-hydroxyphenyl)pyrazol-3-yl]propanamide.
What is the SMILES notation for N-[(2-chlorophenyl)methyl]-3-[5-(3-fluorophenyl)-1-(4-hydroxyphenyl)pyrazol-3-yl]propanamide?
The canonical SMILES for N-[(2-chlorophenyl)methyl]-3-[5-(3-fluorophenyl)-1-(4-hydroxyphenyl)pyrazol-3-yl]propanamide is O=C(CCc1cc(-c2cccc(F)c2)n(-c2ccc(O)cc2)n1)NCc1ccccc1Cl.
What is the InChIKey of N-[(2-chlorophenyl)methyl]-3-[5-(3-fluorophenyl)-1-(4-hydroxyphenyl)pyrazol-3-yl]propanamide?
The InChIKey is ILBMFFQMMYDZBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21ClFN3O2/c26-23-7-2-1-4-18(23)16-28-25(32)13-8-20-15-24(17-5-3-6-19(27)14-17)30(29-20)21-9-11-22(31)12-10-21/h1-7,9-12,14-15,31H,8,13,16H2,(H,28,32).
What are the key properties of N-[(2-chlorophenyl)methyl]-3-[5-(3-fluorophenyl)-1-(4-hydroxyphenyl)pyrazol-3-yl]propanamide?
N-[(2-chlorophenyl)methyl]-3-[5-(3-fluorophenyl)-1-(4-hydroxyphenyl)pyrazol-3-yl]propanamide has a molecular weight of 449.91 g/mol, XLogP of 5.29, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-chlorophenyl)methyl]-3-[5-(3-fluorophenyl)-1-(4-hydroxyphenyl)pyrazol-3-yl]propanamide is sourced from PubChem (CID 56603454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).