N-[2-(tert-butylamino)-1-(4-fluorophenyl)-2-oxoethyl]-N-(2-phenylethyl)-1H-pyrazole-5-carboxamide

C24H27FN4O2 — CID 3221281

IUPACN-[2-(tert-butylamino)-1-(4-fluorophenyl)-2-oxoethyl]-N-(2-phenylethyl)-1H-pyrazole-5-carboxamide
SMILESCC(C)(C)NC(=O)C(c1ccc(F)cc1)N(CCc1ccccc1)C(=O)c1ccn[nH]1
InChIInChI=1S/C24H27FN4O2/c1-24(2,3)27-22(30)21(18-9-11-19(25)12-10-18)29(23(31)20-13-15-26-28-20)16-14-17-7-5-4-6-8-17/h4-13,15,21H,14,16H2,1-3H3,(H,26,28)(H,27,30)
InChIKeyINYYJQCSOJZXCT-UHFFFAOYSA-N
MW422.50 g/mol
LogP3.89
Rot. Bonds7

About N-[2-(tert-butylamino)-1-(4-fluorophenyl)-2-oxoethyl]-N-(2-phenylethyl)-1H-pyrazole-5-carboxamide

N-[2-(tert-butylamino)-1-(4-fluorophenyl)-2-oxoethyl]-N-(2-phenylethyl)-1H-pyrazole-5-carboxamide (PubChem CID 3221281) has the molecular formula C24H27FN4O2 and a molecular weight of 422.50 g/mol. Its IUPAC name is N-[2-(tert-butylamino)-1-(4-fluorophenyl)-2-oxoethyl]-N-(2-phenylethyl)-1H-pyrazole-5-carboxamide.

Molecular Properties

Compound NameN-[2-(tert-butylamino)-1-(4-fluorophenyl)-2-oxoethyl]-N-(2-phenylethyl)-1H-pyrazole-5-carboxamide
PubChem CID3221281
Molecular FormulaC24H27FN4O2
Molecular Weight422.50 g/mol
Exact Mass422.21
IUPAC NameN-[2-(tert-butylamino)-1-(4-fluorophenyl)-2-oxoethyl]-N-(2-phenylethyl)-1H-pyrazole-5-carboxamide
SMILESCC(C)(C)NC(=O)C(c1ccc(F)cc1)N(CCc1ccccc1)C(=O)c1ccn[nH]1
InChIInChI=1S/C24H27FN4O2/c1-24(2,3)27-22(30)21(18-9-11-19(25)12-10-18)29(23(31)20-13-15-26-28-20)16-14-17-7-5-4-6-8-17/h4-13,15,21H,14,16H2,1-3H3,(H,26,28)(H,27,30)
InChIKeyINYYJQCSOJZXCT-UHFFFAOYSA-N
XLogP3.89
TPSA78.09 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.50
LogP ≤ 53.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[2-(tert-butylamino)-1-(4-fluorophenyl)-2-oxoethyl]-N-(2-phenylethyl)-1H-pyrazole-5-carboxamide?
The IUPAC name of N-[2-(tert-butylamino)-1-(4-fluorophenyl)-2-oxoethyl]-N-(2-phenylethyl)-1H-pyrazole-5-carboxamide (CID 3221281) is N-[2-(tert-butylamino)-1-(4-fluorophenyl)-2-oxoethyl]-N-(2-phenylethyl)-1H-pyrazole-5-carboxamide.
What is the SMILES notation for N-[2-(tert-butylamino)-1-(4-fluorophenyl)-2-oxoethyl]-N-(2-phenylethyl)-1H-pyrazole-5-carboxamide?
The canonical SMILES for N-[2-(tert-butylamino)-1-(4-fluorophenyl)-2-oxoethyl]-N-(2-phenylethyl)-1H-pyrazole-5-carboxamide is CC(C)(C)NC(=O)C(c1ccc(F)cc1)N(CCc1ccccc1)C(=O)c1ccn[nH]1.
What is the InChIKey of N-[2-(tert-butylamino)-1-(4-fluorophenyl)-2-oxoethyl]-N-(2-phenylethyl)-1H-pyrazole-5-carboxamide?
The InChIKey is INYYJQCSOJZXCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27FN4O2/c1-24(2,3)27-22(30)21(18-9-11-19(25)12-10-18)29(23(31)20-13-15-26-28-20)16-14-17-7-5-4-6-8-17/h4-13,15,21H,14,16H2,1-3H3,(H,26,28)(H,27,30).
What are the key properties of N-[2-(tert-butylamino)-1-(4-fluorophenyl)-2-oxoethyl]-N-(2-phenylethyl)-1H-pyrazole-5-carboxamide?
N-[2-(tert-butylamino)-1-(4-fluorophenyl)-2-oxoethyl]-N-(2-phenylethyl)-1H-pyrazole-5-carboxamide has a molecular weight of 422.50 g/mol, XLogP of 3.89, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(tert-butylamino)-1-(4-fluorophenyl)-2-oxoethyl]-N-(2-phenylethyl)-1H-pyrazole-5-carboxamide is sourced from PubChem (CID 3221281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).