N-[2-(tert-butylamino)-2-oxoethyl]-1-(2-fluorophenyl)-5-pyrrol-1-ylpyrazole-4-carboxamide

C20H22FN5O2 — CID 39638732

IUPACN-[2-(tert-butylamino)-2-oxoethyl]-1-(2-fluorophenyl)-5-pyrrol-1-ylpyrazole-4-carboxamide
SMILESCC(C)(C)NC(=O)CNC(=O)c1cnn(-c2ccccc2F)c1-n1cccc1
InChIInChI=1S/C20H22FN5O2/c1-20(2,3)24-17(27)13-22-18(28)14-12-23-26(16-9-5-4-8-15(16)21)19(14)25-10-6-7-11-25/h4-12H,13H2,1-3H3,(H,22,28)(H,24,27)
InChIKeyXBFNZNOHZZIRRE-UHFFFAOYSA-N
MW383.43 g/mol
LogP2.45
Rot. Bonds5

About N-[2-(tert-butylamino)-2-oxoethyl]-1-(2-fluorophenyl)-5-pyrrol-1-ylpyrazole-4-carboxamide

N-[2-(tert-butylamino)-2-oxoethyl]-1-(2-fluorophenyl)-5-pyrrol-1-ylpyrazole-4-carboxamide (PubChem CID 39638732) has the molecular formula C20H22FN5O2 and a molecular weight of 383.43 g/mol. Its IUPAC name is N-[2-(tert-butylamino)-2-oxoethyl]-1-(2-fluorophenyl)-5-pyrrol-1-ylpyrazole-4-carboxamide.

Molecular Properties

Compound NameN-[2-(tert-butylamino)-2-oxoethyl]-1-(2-fluorophenyl)-5-pyrrol-1-ylpyrazole-4-carboxamide
PubChem CID39638732
Molecular FormulaC20H22FN5O2
Molecular Weight383.43 g/mol
Exact Mass383.18
IUPAC NameN-[2-(tert-butylamino)-2-oxoethyl]-1-(2-fluorophenyl)-5-pyrrol-1-ylpyrazole-4-carboxamide
SMILESCC(C)(C)NC(=O)CNC(=O)c1cnn(-c2ccccc2F)c1-n1cccc1
InChIInChI=1S/C20H22FN5O2/c1-20(2,3)24-17(27)13-22-18(28)14-12-23-26(16-9-5-4-8-15(16)21)19(14)25-10-6-7-11-25/h4-12H,13H2,1-3H3,(H,22,28)(H,24,27)
InChIKeyXBFNZNOHZZIRRE-UHFFFAOYSA-N
XLogP2.45
TPSA80.95 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.43
LogP ≤ 52.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-benzyl-1-(2-fluorophenyl)-5-pyrrol-1-ylpyrazole-4-carboxamide
CID 46585795
methyl 4-[[1-(2-fluorophenyl)-5-pyrrol-1-ylpyrazole-4-carbonyl]amino]butanoate
CID 39642778
N-(cyclobutylmethyl)-1-(2-fluorophenyl)-5-pyrrol-1-ylpyrazole-4-carboxamide
CID 33383595
1-(2-fluorophenyl)-5-pyrrol-1-yl-N-[(2,4,5-trimethoxyphenyl)methyl]pyrazole-4-carboxamide
CID 39628848
1-(2-fluorophenyl)-N-(2-iodophenyl)-5-pyrrol-1-ylpyrazole-4-carboxamide
CID 43059370
1-(2-fluorophenyl)-N-pyridin-4-yl-5-pyrrol-1-ylpyrazole-4-carboxamide
CID 39954053
N-[(1-ethylbenzimidazol-2-yl)methyl]-1-(2-fluorophenyl)-5-pyrrol-1-ylpyrazole-4-carboxamide
CID 55583201
1-(2-fluorophenyl)-N-[3-[(2-methoxyacetyl)amino]phenyl]-5-pyrrol-1-ylpyrazole-4-carboxamide
CID 37438178
N-[(2S)-2-(dimethylamino)-2-thiophen-3-ylethyl]-1-(2-fluorophenyl)-5-pyrrol-1-ylpyrazole-4-carboxamide
CID 33093022
N-(2,5-difluorophenyl)-1-(2-fluorophenyl)-5-pyrrol-1-ylpyrazole-4-carboxamide
CID 43059423
1-(2-fluorophenyl)-N-(3-methoxypropyl)-N-methyl-5-pyrrol-1-ylpyrazole-4-carboxamide
CID 47081624
1-(2-fluorophenyl)-N-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]-5-(trifluoromethyl)pyrazole-4-carboxamide
CID 122133694

Frequently Asked Questions

What is the IUPAC name of N-[2-(tert-butylamino)-2-oxoethyl]-1-(2-fluorophenyl)-5-pyrrol-1-ylpyrazole-4-carboxamide?
The IUPAC name of N-[2-(tert-butylamino)-2-oxoethyl]-1-(2-fluorophenyl)-5-pyrrol-1-ylpyrazole-4-carboxamide (CID 39638732) is N-[2-(tert-butylamino)-2-oxoethyl]-1-(2-fluorophenyl)-5-pyrrol-1-ylpyrazole-4-carboxamide.
What is the SMILES notation for N-[2-(tert-butylamino)-2-oxoethyl]-1-(2-fluorophenyl)-5-pyrrol-1-ylpyrazole-4-carboxamide?
The canonical SMILES for N-[2-(tert-butylamino)-2-oxoethyl]-1-(2-fluorophenyl)-5-pyrrol-1-ylpyrazole-4-carboxamide is CC(C)(C)NC(=O)CNC(=O)c1cnn(-c2ccccc2F)c1-n1cccc1.
What is the InChIKey of N-[2-(tert-butylamino)-2-oxoethyl]-1-(2-fluorophenyl)-5-pyrrol-1-ylpyrazole-4-carboxamide?
The InChIKey is XBFNZNOHZZIRRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22FN5O2/c1-20(2,3)24-17(27)13-22-18(28)14-12-23-26(16-9-5-4-8-15(16)21)19(14)25-10-6-7-11-25/h4-12H,13H2,1-3H3,(H,22,28)(H,24,27).
What are the key properties of N-[2-(tert-butylamino)-2-oxoethyl]-1-(2-fluorophenyl)-5-pyrrol-1-ylpyrazole-4-carboxamide?
N-[2-(tert-butylamino)-2-oxoethyl]-1-(2-fluorophenyl)-5-pyrrol-1-ylpyrazole-4-carboxamide has a molecular weight of 383.43 g/mol, XLogP of 2.45, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(tert-butylamino)-2-oxoethyl]-1-(2-fluorophenyl)-5-pyrrol-1-ylpyrazole-4-carboxamide is sourced from PubChem (CID 39638732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).