ethyl 5-[3-[(1-acetylpiperidine-4-carbonyl)amino]phenyl]-1-(2-fluorophenyl)pyrazole-3-carboxylate

C26H27FN4O4 — CID 46094168

IUPACethyl 5-[3-[(1-acetylpiperidine-4-carbonyl)amino]phenyl]-1-(2-fluorophenyl)pyrazole-3-carboxylate
SMILESCCOC(=O)c1cc(-c2cccc(NC(=O)C3CCN(C(C)=O)CC3)c2)n(-c2ccccc2F)n1
InChIInChI=1S/C26H27FN4O4/c1-3-35-26(34)22-16-24(31(29-22)23-10-5-4-9-21(23)27)19-7-6-8-20(15-19)28-25(33)18-11-13-30(14-12-18)17(2)32/h4-10,15-16,18H,3,11-14H2,1-2H3,(H,28,33)
InChIKeyBIDHBNFTPZWFSB-UHFFFAOYSA-N
MW478.52 g/mol
LogP4.05
Rot. Bonds6

About ethyl 5-[3-[(1-acetylpiperidine-4-carbonyl)amino]phenyl]-1-(2-fluorophenyl)pyrazole-3-carboxylate

ethyl 5-[3-[(1-acetylpiperidine-4-carbonyl)amino]phenyl]-1-(2-fluorophenyl)pyrazole-3-carboxylate (PubChem CID 46094168) has the molecular formula C26H27FN4O4 and a molecular weight of 478.52 g/mol. Its IUPAC name is ethyl 5-[3-[(1-acetylpiperidine-4-carbonyl)amino]phenyl]-1-(2-fluorophenyl)pyrazole-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-[3-[(1-acetylpiperidine-4-carbonyl)amino]phenyl]-1-(2-fluorophenyl)pyrazole-3-carboxylate
PubChem CID46094168
Molecular FormulaC26H27FN4O4
Molecular Weight478.52 g/mol
Exact Mass478.20
IUPAC Nameethyl 5-[3-[(1-acetylpiperidine-4-carbonyl)amino]phenyl]-1-(2-fluorophenyl)pyrazole-3-carboxylate
SMILESCCOC(=O)c1cc(-c2cccc(NC(=O)C3CCN(C(C)=O)CC3)c2)n(-c2ccccc2F)n1
InChIInChI=1S/C26H27FN4O4/c1-3-35-26(34)22-16-24(31(29-22)23-10-5-4-9-21(23)27)19-7-6-8-20(15-19)28-25(33)18-11-13-30(14-12-18)17(2)32/h4-10,15-16,18H,3,11-14H2,1-2H3,(H,28,33)
InChIKeyBIDHBNFTPZWFSB-UHFFFAOYSA-N
XLogP4.05
TPSA93.53 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.52
LogP ≤ 54.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

Ethyl 3-phenyl-1-(phenylmethyl)-1H-pyrazole-5-carboxylate
CID 3403603
Ethyl 3-(3-methyl-1-phenyl-1H-pyrazole-5-amido)benzoate
CID 20861278
2-[5-ethoxycarbonyl-3-(4-morpholin-4-ylphenyl)pyrazol-1-yl]benzoic Acid
CID 4386631
(S)-2-amino-N-(3-(5-(5-benzyl-1,3,4-oxadiazol-2-yl)-3-(trifluoromethyl)-1H-pyrazol-1-yl)benzyl)propanamide
CID 44574241
1-(3-(aminomethyl)phenyl)-N-(5-(ethoxy(phenyl)methyl)-2-fluorophenyl)-3-(trifluoromethyl)-1H-pyrazole-5-carboxamide
CID 126665520
1-(3-(aminomethyl)phenyl)-N-(3-(phenyl(propoxy)methyl)phenyl)-3-(trifluoromethyl)-1H-pyrazole-5-carboxamide
CID 126665753
[2-(Methylamino)-2-oxoethyl] 1,3-diphenylpyrazole-5-carboxylate
CID 2427703
methyl 5-({[3-(tert-butyl)-1-(4-fluorobenzyl)-1H-pyrazol-5-yl]carbonyl}amino)-2-morpholinobenzoate
CID 2809860
1-(2,4-Difluorophenyl)-3-(4-morpholin-4-ylphenyl)pyrazole-5-carboxylic acid
CID 3877688
[2-[(3,5-Dimethyl-1-phenylpyrazol-4-yl)amino]-2-oxoethyl] 3-acetamidobenzoate
CID 8821117
Propyl 1-(3-aminobenzoyl)indazole-3-carboxylate
CID 56666605
Ethyl 5-[3-(hexylcarbamoyloxy)phenyl]-1-phenylpyrazole-3-carboxylate
CID 118736199

Frequently Asked Questions

What is the IUPAC name of ethyl 5-[3-[(1-acetylpiperidine-4-carbonyl)amino]phenyl]-1-(2-fluorophenyl)pyrazole-3-carboxylate?
The IUPAC name of ethyl 5-[3-[(1-acetylpiperidine-4-carbonyl)amino]phenyl]-1-(2-fluorophenyl)pyrazole-3-carboxylate (CID 46094168) is ethyl 5-[3-[(1-acetylpiperidine-4-carbonyl)amino]phenyl]-1-(2-fluorophenyl)pyrazole-3-carboxylate.
What is the SMILES notation for ethyl 5-[3-[(1-acetylpiperidine-4-carbonyl)amino]phenyl]-1-(2-fluorophenyl)pyrazole-3-carboxylate?
The canonical SMILES for ethyl 5-[3-[(1-acetylpiperidine-4-carbonyl)amino]phenyl]-1-(2-fluorophenyl)pyrazole-3-carboxylate is CCOC(=O)c1cc(-c2cccc(NC(=O)C3CCN(C(C)=O)CC3)c2)n(-c2ccccc2F)n1.
What is the InChIKey of ethyl 5-[3-[(1-acetylpiperidine-4-carbonyl)amino]phenyl]-1-(2-fluorophenyl)pyrazole-3-carboxylate?
The InChIKey is BIDHBNFTPZWFSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27FN4O4/c1-3-35-26(34)22-16-24(31(29-22)23-10-5-4-9-21(23)27)19-7-6-8-20(15-19)28-25(33)18-11-13-30(14-12-18)17(2)32/h4-10,15-16,18H,3,11-14H2,1-2H3,(H,28,33).
What are the key properties of ethyl 5-[3-[(1-acetylpiperidine-4-carbonyl)amino]phenyl]-1-(2-fluorophenyl)pyrazole-3-carboxylate?
ethyl 5-[3-[(1-acetylpiperidine-4-carbonyl)amino]phenyl]-1-(2-fluorophenyl)pyrazole-3-carboxylate has a molecular weight of 478.52 g/mol, XLogP of 4.05, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[3-[(1-acetylpiperidine-4-carbonyl)amino]phenyl]-1-(2-fluorophenyl)pyrazole-3-carboxylate is sourced from PubChem (CID 46094168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).