N-[1-(4-fluorophenyl)-3-phenylpyrazol-5-yl]-2-[pentyl-(2-phenylsulfanylacetyl)amino]acetamide

C30H31FN4O2S — CID 4042439

IUPACN-[1-(4-fluorophenyl)-3-phenylpyrazol-5-yl]-2-[pentyl-(2-phenylsulfanylacetyl)amino]acetamide
SMILESCCCCCN(CC(=O)Nc1cc(-c2ccccc2)nn1-c1ccc(F)cc1)C(=O)CSc1ccccc1
InChIInChI=1S/C30H31FN4O2S/c1-2-3-10-19-34(30(37)22-38-26-13-8-5-9-14-26)21-29(36)32-28-20-27(23-11-6-4-7-12-23)33-35(28)25-17-15-24(31)16-18-25/h4-9,11-18,20H,2-3,10,19,21-22H2,1H3,(H,32,36)
InChIKeyMPRCUHYVVKSZMY-UHFFFAOYSA-N
MW530.67 g/mol
LogP6.43
Rot. Bonds12

About N-[1-(4-fluorophenyl)-3-phenylpyrazol-5-yl]-2-[pentyl-(2-phenylsulfanylacetyl)amino]acetamide

N-[1-(4-fluorophenyl)-3-phenylpyrazol-5-yl]-2-[pentyl-(2-phenylsulfanylacetyl)amino]acetamide (PubChem CID 4042439) has the molecular formula C30H31FN4O2S and a molecular weight of 530.67 g/mol. Its IUPAC name is N-[1-(4-fluorophenyl)-3-phenylpyrazol-5-yl]-2-[pentyl-(2-phenylsulfanylacetyl)amino]acetamide.

Molecular Properties

Compound NameN-[1-(4-fluorophenyl)-3-phenylpyrazol-5-yl]-2-[pentyl-(2-phenylsulfanylacetyl)amino]acetamide
PubChem CID4042439
Molecular FormulaC30H31FN4O2S
Molecular Weight530.67 g/mol
Exact Mass530.22
IUPAC NameN-[1-(4-fluorophenyl)-3-phenylpyrazol-5-yl]-2-[pentyl-(2-phenylsulfanylacetyl)amino]acetamide
SMILESCCCCCN(CC(=O)Nc1cc(-c2ccccc2)nn1-c1ccc(F)cc1)C(=O)CSc1ccccc1
InChIInChI=1S/C30H31FN4O2S/c1-2-3-10-19-34(30(37)22-38-26-13-8-5-9-14-26)21-29(36)32-28-20-27(23-11-6-4-7-12-23)33-35(28)25-17-15-24(31)16-18-25/h4-9,11-18,20H,2-3,10,19,21-22H2,1H3,(H,32,36)
InChIKeyMPRCUHYVVKSZMY-UHFFFAOYSA-N
XLogP6.43
TPSA67.23 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500530.67
LogP ≤ 56.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-fluorophenyl)-3-phenylpyrazol-5-yl]-2-[pentyl-(2-phenylsulfanylacetyl)amino]acetamide?
The IUPAC name of N-[1-(4-fluorophenyl)-3-phenylpyrazol-5-yl]-2-[pentyl-(2-phenylsulfanylacetyl)amino]acetamide (CID 4042439) is N-[1-(4-fluorophenyl)-3-phenylpyrazol-5-yl]-2-[pentyl-(2-phenylsulfanylacetyl)amino]acetamide.
What is the SMILES notation for N-[1-(4-fluorophenyl)-3-phenylpyrazol-5-yl]-2-[pentyl-(2-phenylsulfanylacetyl)amino]acetamide?
The canonical SMILES for N-[1-(4-fluorophenyl)-3-phenylpyrazol-5-yl]-2-[pentyl-(2-phenylsulfanylacetyl)amino]acetamide is CCCCCN(CC(=O)Nc1cc(-c2ccccc2)nn1-c1ccc(F)cc1)C(=O)CSc1ccccc1.
What is the InChIKey of N-[1-(4-fluorophenyl)-3-phenylpyrazol-5-yl]-2-[pentyl-(2-phenylsulfanylacetyl)amino]acetamide?
The InChIKey is MPRCUHYVVKSZMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31FN4O2S/c1-2-3-10-19-34(30(37)22-38-26-13-8-5-9-14-26)21-29(36)32-28-20-27(23-11-6-4-7-12-23)33-35(28)25-17-15-24(31)16-18-25/h4-9,11-18,20H,2-3,10,19,21-22H2,1H3,(H,32,36).
What are the key properties of N-[1-(4-fluorophenyl)-3-phenylpyrazol-5-yl]-2-[pentyl-(2-phenylsulfanylacetyl)amino]acetamide?
N-[1-(4-fluorophenyl)-3-phenylpyrazol-5-yl]-2-[pentyl-(2-phenylsulfanylacetyl)amino]acetamide has a molecular weight of 530.67 g/mol, XLogP of 6.43, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(4-fluorophenyl)-3-phenylpyrazol-5-yl]-2-[pentyl-(2-phenylsulfanylacetyl)amino]acetamide is sourced from PubChem (CID 4042439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).