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

C24H27FN4O3 — CID 3221279

IUPACN-[2-(tert-butylamino)-1-(4-fluorophenyl)-2-oxoethyl]-N-[(4-methoxyphenyl)methyl]-1H-pyrazole-5-carboxamide
SMILESCOc1ccc(CN(C(=O)c2ccn[nH]2)C(C(=O)NC(C)(C)C)c2ccc(F)cc2)cc1
InChIInChI=1S/C24H27FN4O3/c1-24(2,3)27-22(30)21(17-7-9-18(25)10-8-17)29(23(31)20-13-14-26-28-20)15-16-5-11-19(32-4)12-6-16/h5-14,21H,15H2,1-4H3,(H,26,28)(H,27,30)
InChIKeyPMNUGZSWXWYGJX-UHFFFAOYSA-N
MW438.50 g/mol
LogP3.86
Rot. Bonds7

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

N-[2-(tert-butylamino)-1-(4-fluorophenyl)-2-oxoethyl]-N-[(4-methoxyphenyl)methyl]-1H-pyrazole-5-carboxamide (PubChem CID 3221279) has the molecular formula C24H27FN4O3 and a molecular weight of 438.50 g/mol. Its IUPAC name is N-[2-(tert-butylamino)-1-(4-fluorophenyl)-2-oxoethyl]-N-[(4-methoxyphenyl)methyl]-1H-pyrazole-5-carboxamide.

Molecular Properties

Compound NameN-[2-(tert-butylamino)-1-(4-fluorophenyl)-2-oxoethyl]-N-[(4-methoxyphenyl)methyl]-1H-pyrazole-5-carboxamide
PubChem CID3221279
Molecular FormulaC24H27FN4O3
Molecular Weight438.50 g/mol
Exact Mass438.21
IUPAC NameN-[2-(tert-butylamino)-1-(4-fluorophenyl)-2-oxoethyl]-N-[(4-methoxyphenyl)methyl]-1H-pyrazole-5-carboxamide
SMILESCOc1ccc(CN(C(=O)c2ccn[nH]2)C(C(=O)NC(C)(C)C)c2ccc(F)cc2)cc1
InChIInChI=1S/C24H27FN4O3/c1-24(2,3)27-22(30)21(17-7-9-18(25)10-8-17)29(23(31)20-13-14-26-28-20)15-16-5-11-19(32-4)12-6-16/h5-14,21H,15H2,1-4H3,(H,26,28)(H,27,30)
InChIKeyPMNUGZSWXWYGJX-UHFFFAOYSA-N
XLogP3.86
TPSA87.32 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.50
LogP ≤ 53.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[2-(tert-butylamino)-1-(4-fluorophenyl)-2-oxoethyl]-N-[(4-methoxyphenyl)methyl]-1H-pyrazole-5-carboxamide?
The IUPAC name of N-[2-(tert-butylamino)-1-(4-fluorophenyl)-2-oxoethyl]-N-[(4-methoxyphenyl)methyl]-1H-pyrazole-5-carboxamide (CID 3221279) is N-[2-(tert-butylamino)-1-(4-fluorophenyl)-2-oxoethyl]-N-[(4-methoxyphenyl)methyl]-1H-pyrazole-5-carboxamide.
What is the SMILES notation for N-[2-(tert-butylamino)-1-(4-fluorophenyl)-2-oxoethyl]-N-[(4-methoxyphenyl)methyl]-1H-pyrazole-5-carboxamide?
The canonical SMILES for N-[2-(tert-butylamino)-1-(4-fluorophenyl)-2-oxoethyl]-N-[(4-methoxyphenyl)methyl]-1H-pyrazole-5-carboxamide is COc1ccc(CN(C(=O)c2ccn[nH]2)C(C(=O)NC(C)(C)C)c2ccc(F)cc2)cc1.
What is the InChIKey of N-[2-(tert-butylamino)-1-(4-fluorophenyl)-2-oxoethyl]-N-[(4-methoxyphenyl)methyl]-1H-pyrazole-5-carboxamide?
The InChIKey is PMNUGZSWXWYGJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27FN4O3/c1-24(2,3)27-22(30)21(17-7-9-18(25)10-8-17)29(23(31)20-13-14-26-28-20)15-16-5-11-19(32-4)12-6-16/h5-14,21H,15H2,1-4H3,(H,26,28)(H,27,30).
What are the key properties of N-[2-(tert-butylamino)-1-(4-fluorophenyl)-2-oxoethyl]-N-[(4-methoxyphenyl)methyl]-1H-pyrazole-5-carboxamide?
N-[2-(tert-butylamino)-1-(4-fluorophenyl)-2-oxoethyl]-N-[(4-methoxyphenyl)methyl]-1H-pyrazole-5-carboxamide has a molecular weight of 438.50 g/mol, XLogP of 3.86, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(tert-butylamino)-1-(4-fluorophenyl)-2-oxoethyl]-N-[(4-methoxyphenyl)methyl]-1H-pyrazole-5-carboxamide is sourced from PubChem (CID 3221279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).