N-[5-(3-chloro-4-fluorophenyl)-4-pyridin-4-yl-1H-pyrazol-3-yl]-2-phenylacetamide

C22H16ClFN4O — CID 18674063

IUPACN-[5-(3-chloro-4-fluorophenyl)-4-pyridin-4-yl-1H-pyrazol-3-yl]-2-phenylacetamide
SMILESO=C(Cc1ccccc1)Nc1n[nH]c(-c2ccc(F)c(Cl)c2)c1-c1ccncc1
InChIInChI=1S/C22H16ClFN4O/c23-17-13-16(6-7-18(17)24)21-20(15-8-10-25-11-9-15)22(28-27-21)26-19(29)12-14-4-2-1-3-5-14/h1-11,13H,12H2,(H2,26,27,28,29)
InChIKeyWWJPZTIIYYCRAP-UHFFFAOYSA-N
MW406.85 g/mol
LogP5.11
Rot. Bonds5

About N-[5-(3-chloro-4-fluorophenyl)-4-pyridin-4-yl-1H-pyrazol-3-yl]-2-phenylacetamide

N-[5-(3-chloro-4-fluorophenyl)-4-pyridin-4-yl-1H-pyrazol-3-yl]-2-phenylacetamide (PubChem CID 18674063) has the molecular formula C22H16ClFN4O and a molecular weight of 406.85 g/mol. Its IUPAC name is N-[5-(3-chloro-4-fluorophenyl)-4-pyridin-4-yl-1H-pyrazol-3-yl]-2-phenylacetamide.

Molecular Properties

Compound NameN-[5-(3-chloro-4-fluorophenyl)-4-pyridin-4-yl-1H-pyrazol-3-yl]-2-phenylacetamide
PubChem CID18674063
Molecular FormulaC22H16ClFN4O
Molecular Weight406.85 g/mol
Exact Mass406.10
IUPAC NameN-[5-(3-chloro-4-fluorophenyl)-4-pyridin-4-yl-1H-pyrazol-3-yl]-2-phenylacetamide
SMILESO=C(Cc1ccccc1)Nc1n[nH]c(-c2ccc(F)c(Cl)c2)c1-c1ccncc1
InChIInChI=1S/C22H16ClFN4O/c23-17-13-16(6-7-18(17)24)21-20(15-8-10-25-11-9-15)22(28-27-21)26-19(29)12-14-4-2-1-3-5-14/h1-11,13H,12H2,(H2,26,27,28,29)
InChIKeyWWJPZTIIYYCRAP-UHFFFAOYSA-N
XLogP5.11
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500406.85
LogP ≤ 55.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[5-(3-chloro-4-fluorophenyl)-4-pyridin-4-yl-1H-pyrazol-3-yl]-2-phenylacetamide?
The IUPAC name of N-[5-(3-chloro-4-fluorophenyl)-4-pyridin-4-yl-1H-pyrazol-3-yl]-2-phenylacetamide (CID 18674063) is N-[5-(3-chloro-4-fluorophenyl)-4-pyridin-4-yl-1H-pyrazol-3-yl]-2-phenylacetamide.
What is the SMILES notation for N-[5-(3-chloro-4-fluorophenyl)-4-pyridin-4-yl-1H-pyrazol-3-yl]-2-phenylacetamide?
The canonical SMILES for N-[5-(3-chloro-4-fluorophenyl)-4-pyridin-4-yl-1H-pyrazol-3-yl]-2-phenylacetamide is O=C(Cc1ccccc1)Nc1n[nH]c(-c2ccc(F)c(Cl)c2)c1-c1ccncc1.
What is the InChIKey of N-[5-(3-chloro-4-fluorophenyl)-4-pyridin-4-yl-1H-pyrazol-3-yl]-2-phenylacetamide?
The InChIKey is WWJPZTIIYYCRAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16ClFN4O/c23-17-13-16(6-7-18(17)24)21-20(15-8-10-25-11-9-15)22(28-27-21)26-19(29)12-14-4-2-1-3-5-14/h1-11,13H,12H2,(H2,26,27,28,29).
What are the key properties of N-[5-(3-chloro-4-fluorophenyl)-4-pyridin-4-yl-1H-pyrazol-3-yl]-2-phenylacetamide?
N-[5-(3-chloro-4-fluorophenyl)-4-pyridin-4-yl-1H-pyrazol-3-yl]-2-phenylacetamide has a molecular weight of 406.85 g/mol, XLogP of 5.11, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-(3-chloro-4-fluorophenyl)-4-pyridin-4-yl-1H-pyrazol-3-yl]-2-phenylacetamide is sourced from PubChem (CID 18674063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).