4-[butanoyl(ethyl)amino]-5-(4-fluorophenyl)-N-(2-phenylethyl)-3,4-dihydropyrazole-2-carboxamide

C24H29FN4O2 — CID 142988381

IUPAC4-[butanoyl(ethyl)amino]-5-(4-fluorophenyl)-N-(2-phenylethyl)-3,4-dihydropyrazole-2-carboxamide
SMILESCCCC(=O)N(CC)C1CN(C(=O)NCCc2ccccc2)N=C1c1ccc(F)cc1
InChIInChI=1S/C24H29FN4O2/c1-3-8-22(30)28(4-2)21-17-29(27-23(21)19-11-13-20(25)14-12-19)24(31)26-16-15-18-9-6-5-7-10-18/h5-7,9-14,21H,3-4,8,15-17H2,1-2H3,(H,26,31)
InChIKeyASRAWJPYDTZOEH-UHFFFAOYSA-N
MW424.52 g/mol
LogP3.81
Rot. Bonds8

About 4-[butanoyl(ethyl)amino]-5-(4-fluorophenyl)-N-(2-phenylethyl)-3,4-dihydropyrazole-2-carboxamide

4-[butanoyl(ethyl)amino]-5-(4-fluorophenyl)-N-(2-phenylethyl)-3,4-dihydropyrazole-2-carboxamide (PubChem CID 142988381) has the molecular formula C24H29FN4O2 and a molecular weight of 424.52 g/mol. Its IUPAC name is 4-[butanoyl(ethyl)amino]-5-(4-fluorophenyl)-N-(2-phenylethyl)-3,4-dihydropyrazole-2-carboxamide.

Molecular Properties

Compound Name4-[butanoyl(ethyl)amino]-5-(4-fluorophenyl)-N-(2-phenylethyl)-3,4-dihydropyrazole-2-carboxamide
PubChem CID142988381
Molecular FormulaC24H29FN4O2
Molecular Weight424.52 g/mol
Exact Mass424.23
IUPAC Name4-[butanoyl(ethyl)amino]-5-(4-fluorophenyl)-N-(2-phenylethyl)-3,4-dihydropyrazole-2-carboxamide
SMILESCCCC(=O)N(CC)C1CN(C(=O)NCCc2ccccc2)N=C1c1ccc(F)cc1
InChIInChI=1S/C24H29FN4O2/c1-3-8-22(30)28(4-2)21-17-29(27-23(21)19-11-13-20(25)14-12-19)24(31)26-16-15-18-9-6-5-7-10-18/h5-7,9-14,21H,3-4,8,15-17H2,1-2H3,(H,26,31)
InChIKeyASRAWJPYDTZOEH-UHFFFAOYSA-N
XLogP3.81
TPSA65.01 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.52
LogP ≤ 53.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[butanoyl(ethyl)amino]-5-(4-fluorophenyl)-N-(2-phenylethyl)-3,4-dihydropyrazole-2-carboxamide?
The IUPAC name of 4-[butanoyl(ethyl)amino]-5-(4-fluorophenyl)-N-(2-phenylethyl)-3,4-dihydropyrazole-2-carboxamide (CID 142988381) is 4-[butanoyl(ethyl)amino]-5-(4-fluorophenyl)-N-(2-phenylethyl)-3,4-dihydropyrazole-2-carboxamide.
What is the SMILES notation for 4-[butanoyl(ethyl)amino]-5-(4-fluorophenyl)-N-(2-phenylethyl)-3,4-dihydropyrazole-2-carboxamide?
The canonical SMILES for 4-[butanoyl(ethyl)amino]-5-(4-fluorophenyl)-N-(2-phenylethyl)-3,4-dihydropyrazole-2-carboxamide is CCCC(=O)N(CC)C1CN(C(=O)NCCc2ccccc2)N=C1c1ccc(F)cc1.
What is the InChIKey of 4-[butanoyl(ethyl)amino]-5-(4-fluorophenyl)-N-(2-phenylethyl)-3,4-dihydropyrazole-2-carboxamide?
The InChIKey is ASRAWJPYDTZOEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29FN4O2/c1-3-8-22(30)28(4-2)21-17-29(27-23(21)19-11-13-20(25)14-12-19)24(31)26-16-15-18-9-6-5-7-10-18/h5-7,9-14,21H,3-4,8,15-17H2,1-2H3,(H,26,31).
What are the key properties of 4-[butanoyl(ethyl)amino]-5-(4-fluorophenyl)-N-(2-phenylethyl)-3,4-dihydropyrazole-2-carboxamide?
4-[butanoyl(ethyl)amino]-5-(4-fluorophenyl)-N-(2-phenylethyl)-3,4-dihydropyrazole-2-carboxamide has a molecular weight of 424.52 g/mol, XLogP of 3.81, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[butanoyl(ethyl)amino]-5-(4-fluorophenyl)-N-(2-phenylethyl)-3,4-dihydropyrazole-2-carboxamide is sourced from PubChem (CID 142988381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).