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

C23H25FN4O3 — CID 3221278

IUPACN-[2-(tert-butylamino)-1-(4-fluorophenyl)-2-oxoethyl]-N-(4-methoxyphenyl)-1H-pyrazole-5-carboxamide
SMILESCOc1ccc(N(C(=O)c2ccn[nH]2)C(C(=O)NC(C)(C)C)c2ccc(F)cc2)cc1
InChIInChI=1S/C23H25FN4O3/c1-23(2,3)26-21(29)20(15-5-7-16(24)8-6-15)28(22(30)19-13-14-25-27-19)17-9-11-18(31-4)12-10-17/h5-14,20H,1-4H3,(H,25,27)(H,26,29)
InChIKeyCQHSJDJJSJOSIN-UHFFFAOYSA-N
MW424.48 g/mol
LogP3.86
Rot. Bonds6

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

N-[2-(tert-butylamino)-1-(4-fluorophenyl)-2-oxoethyl]-N-(4-methoxyphenyl)-1H-pyrazole-5-carboxamide (PubChem CID 3221278) has the molecular formula C23H25FN4O3 and a molecular weight of 424.48 g/mol. Its IUPAC name is N-[2-(tert-butylamino)-1-(4-fluorophenyl)-2-oxoethyl]-N-(4-methoxyphenyl)-1H-pyrazole-5-carboxamide.

Molecular Properties

Compound NameN-[2-(tert-butylamino)-1-(4-fluorophenyl)-2-oxoethyl]-N-(4-methoxyphenyl)-1H-pyrazole-5-carboxamide
PubChem CID3221278
Molecular FormulaC23H25FN4O3
Molecular Weight424.48 g/mol
Exact Mass424.19
IUPAC NameN-[2-(tert-butylamino)-1-(4-fluorophenyl)-2-oxoethyl]-N-(4-methoxyphenyl)-1H-pyrazole-5-carboxamide
SMILESCOc1ccc(N(C(=O)c2ccn[nH]2)C(C(=O)NC(C)(C)C)c2ccc(F)cc2)cc1
InChIInChI=1S/C23H25FN4O3/c1-23(2,3)26-21(29)20(15-5-7-16(24)8-6-15)28(22(30)19-13-14-25-27-19)17-9-11-18(31-4)12-10-17/h5-14,20H,1-4H3,(H,25,27)(H,26,29)
InChIKeyCQHSJDJJSJOSIN-UHFFFAOYSA-N
XLogP3.86
TPSA87.32 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.48
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)-1H-pyrazole-5-carboxamide?
The IUPAC name of N-[2-(tert-butylamino)-1-(4-fluorophenyl)-2-oxoethyl]-N-(4-methoxyphenyl)-1H-pyrazole-5-carboxamide (CID 3221278) is N-[2-(tert-butylamino)-1-(4-fluorophenyl)-2-oxoethyl]-N-(4-methoxyphenyl)-1H-pyrazole-5-carboxamide.
What is the SMILES notation for N-[2-(tert-butylamino)-1-(4-fluorophenyl)-2-oxoethyl]-N-(4-methoxyphenyl)-1H-pyrazole-5-carboxamide?
The canonical SMILES for N-[2-(tert-butylamino)-1-(4-fluorophenyl)-2-oxoethyl]-N-(4-methoxyphenyl)-1H-pyrazole-5-carboxamide is COc1ccc(N(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)-1H-pyrazole-5-carboxamide?
The InChIKey is CQHSJDJJSJOSIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25FN4O3/c1-23(2,3)26-21(29)20(15-5-7-16(24)8-6-15)28(22(30)19-13-14-25-27-19)17-9-11-18(31-4)12-10-17/h5-14,20H,1-4H3,(H,25,27)(H,26,29).
What are the key properties of N-[2-(tert-butylamino)-1-(4-fluorophenyl)-2-oxoethyl]-N-(4-methoxyphenyl)-1H-pyrazole-5-carboxamide?
N-[2-(tert-butylamino)-1-(4-fluorophenyl)-2-oxoethyl]-N-(4-methoxyphenyl)-1H-pyrazole-5-carboxamide has a molecular weight of 424.48 g/mol, XLogP of 3.86, 6 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)-1H-pyrazole-5-carboxamide is sourced from PubChem (CID 3221278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).