ethyl 3-[3-butyl-5-[(2,3-difluorophenyl)carbamoylamino]pyrazol-1-yl]benzoate

C23H24F2N4O3 — CID 143256345

IUPACethyl 3-[3-butyl-5-[(2,3-difluorophenyl)carbamoylamino]pyrazol-1-yl]benzoate
SMILESCCCCc1cc(NC(=O)Nc2cccc(F)c2F)n(-c2cccc(C(=O)OCC)c2)n1
InChIInChI=1S/C23H24F2N4O3/c1-3-5-9-16-14-20(27-23(31)26-19-12-7-11-18(24)21(19)25)29(28-16)17-10-6-8-15(13-17)22(30)32-4-2/h6-8,10-14H,3-5,9H2,1-2H3,(H2,26,27,31)
InChIKeySUIPIXZNBWWDLQ-UHFFFAOYSA-N
MW442.47 g/mol
LogP5.31
Rot. Bonds8

About ethyl 3-[3-butyl-5-[(2,3-difluorophenyl)carbamoylamino]pyrazol-1-yl]benzoate

ethyl 3-[3-butyl-5-[(2,3-difluorophenyl)carbamoylamino]pyrazol-1-yl]benzoate (PubChem CID 143256345) has the molecular formula C23H24F2N4O3 and a molecular weight of 442.47 g/mol. Its IUPAC name is ethyl 3-[3-butyl-5-[(2,3-difluorophenyl)carbamoylamino]pyrazol-1-yl]benzoate.

Molecular Properties

Compound Nameethyl 3-[3-butyl-5-[(2,3-difluorophenyl)carbamoylamino]pyrazol-1-yl]benzoate
PubChem CID143256345
Molecular FormulaC23H24F2N4O3
Molecular Weight442.47 g/mol
Exact Mass442.18
IUPAC Nameethyl 3-[3-butyl-5-[(2,3-difluorophenyl)carbamoylamino]pyrazol-1-yl]benzoate
SMILESCCCCc1cc(NC(=O)Nc2cccc(F)c2F)n(-c2cccc(C(=O)OCC)c2)n1
InChIInChI=1S/C23H24F2N4O3/c1-3-5-9-16-14-20(27-23(31)26-19-12-7-11-18(24)21(19)25)29(28-16)17-10-6-8-15(13-17)22(30)32-4-2/h6-8,10-14H,3-5,9H2,1-2H3,(H2,26,27,31)
InChIKeySUIPIXZNBWWDLQ-UHFFFAOYSA-N
XLogP5.31
TPSA85.25 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.47
LogP ≤ 55.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

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CID 20861278
benzyl 1-(3-(((S)-2-aminopropanamido)methyl)phenyl)-3-(trifluoromethyl)-1H-pyrazol-5-ylcarbamate
CID 44578542
[2-[(3-Tert-butyl-1-phenylpyrazol-5-yl)amino]-2-oxoethyl] 4-cyanobenzoate
CID 4802531
[2-[(3-Tert-butyl-1-phenylpyrazol-5-yl)amino]-2-oxoethyl] 4-acetamidobenzoate
CID 4802711
4-[3-(5-tert-Butyl-2-methyl-2H-pyrazol-3-yl)-ureido]-benzoic acid butyl ester
CID 9951380
Ethyl 3-(3-{3,5-dimethyl-1-[6-(piperidin-1-YL)pyridazin-3-YL]-1H-pyrazol-4-YL}propanamido)benzoate
CID 16026920
Ethyl 3-({[2-(1,3,5-trimethyl-1H-pyrazol-4-YL)ethyl]carbamoyl}amino)benzoate
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2-[5-[(4-Fluorobenzoyl)amino]-3-methylpyrazol-1-yl]ethyl 4-fluorobenzoate
CID 2320426
Ethyl 3-[3,6-dimethyl-1-(4-methylphenyl)-1H-pyrazolo[3,4-B]pyridine-4-amido]benzoate
CID 16019382
Ethyl 4-[[2-[1-(3-fluorophenyl)-3,4-dimethyl-6-oxopyrazolo[5,4-b]pyridin-7-yl]acetyl]amino]benzoate
CID 16026381
Ethyl 3-(3-{3,5-dimethyl-1-[6-(pyrrolidin-1-YL)pyridazin-3-YL]-1H-pyrazol-4-YL}propanamido)benzoate
CID 16026799
Ethyl 3-(3-{3,5-dimethyl-1-[6-(morpholin-4-YL)pyridazin-3-YL]-1H-pyrazol-4-YL}propanamido)benzoate
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Frequently Asked Questions

What is the IUPAC name of ethyl 3-[3-butyl-5-[(2,3-difluorophenyl)carbamoylamino]pyrazol-1-yl]benzoate?
The IUPAC name of ethyl 3-[3-butyl-5-[(2,3-difluorophenyl)carbamoylamino]pyrazol-1-yl]benzoate (CID 143256345) is ethyl 3-[3-butyl-5-[(2,3-difluorophenyl)carbamoylamino]pyrazol-1-yl]benzoate.
What is the SMILES notation for ethyl 3-[3-butyl-5-[(2,3-difluorophenyl)carbamoylamino]pyrazol-1-yl]benzoate?
The canonical SMILES for ethyl 3-[3-butyl-5-[(2,3-difluorophenyl)carbamoylamino]pyrazol-1-yl]benzoate is CCCCc1cc(NC(=O)Nc2cccc(F)c2F)n(-c2cccc(C(=O)OCC)c2)n1.
What is the InChIKey of ethyl 3-[3-butyl-5-[(2,3-difluorophenyl)carbamoylamino]pyrazol-1-yl]benzoate?
The InChIKey is SUIPIXZNBWWDLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24F2N4O3/c1-3-5-9-16-14-20(27-23(31)26-19-12-7-11-18(24)21(19)25)29(28-16)17-10-6-8-15(13-17)22(30)32-4-2/h6-8,10-14H,3-5,9H2,1-2H3,(H2,26,27,31).
What are the key properties of ethyl 3-[3-butyl-5-[(2,3-difluorophenyl)carbamoylamino]pyrazol-1-yl]benzoate?
ethyl 3-[3-butyl-5-[(2,3-difluorophenyl)carbamoylamino]pyrazol-1-yl]benzoate has a molecular weight of 442.47 g/mol, XLogP of 5.31, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[3-butyl-5-[(2,3-difluorophenyl)carbamoylamino]pyrazol-1-yl]benzoate is sourced from PubChem (CID 143256345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).