[3-amino-4-carbamoyl-5-(4-phenoxyphenyl)pyrazol-1-yl] 2,2,2-trifluoroacetate

C18H13F3N4O4 — CID 174929738

IUPAC[3-amino-4-carbamoyl-5-(4-phenoxyphenyl)pyrazol-1-yl] 2,2,2-trifluoroacetate
SMILESNC(=O)c1c(N)nn(OC(=O)C(F)(F)F)c1-c1ccc(Oc2ccccc2)cc1
InChIInChI=1S/C18H13F3N4O4/c19-18(20,21)17(27)29-25-14(13(16(23)26)15(22)24-25)10-6-8-12(9-7-10)28-11-4-2-1-3-5-11/h1-9H,(H2,22,24)(H2,23,26)
InChIKeySXZUOZKYYKDHCF-UHFFFAOYSA-N
MW406.32 g/mol
LogP2.54
Rot. Bonds5

About [3-amino-4-carbamoyl-5-(4-phenoxyphenyl)pyrazol-1-yl] 2,2,2-trifluoroacetate

[3-amino-4-carbamoyl-5-(4-phenoxyphenyl)pyrazol-1-yl] 2,2,2-trifluoroacetate (PubChem CID 174929738) has the molecular formula C18H13F3N4O4 and a molecular weight of 406.32 g/mol. Its IUPAC name is [3-amino-4-carbamoyl-5-(4-phenoxyphenyl)pyrazol-1-yl] 2,2,2-trifluoroacetate.

Molecular Properties

Compound Name[3-amino-4-carbamoyl-5-(4-phenoxyphenyl)pyrazol-1-yl] 2,2,2-trifluoroacetate
PubChem CID174929738
Molecular FormulaC18H13F3N4O4
Molecular Weight406.32 g/mol
Exact Mass406.09
IUPAC Name[3-amino-4-carbamoyl-5-(4-phenoxyphenyl)pyrazol-1-yl] 2,2,2-trifluoroacetate
SMILESNC(=O)c1c(N)nn(OC(=O)C(F)(F)F)c1-c1ccc(Oc2ccccc2)cc1
InChIInChI=1S/C18H13F3N4O4/c19-18(20,21)17(27)29-25-14(13(16(23)26)15(22)24-25)10-6-8-12(9-7-10)28-11-4-2-1-3-5-11/h1-9H,(H2,22,24)(H2,23,26)
InChIKeySXZUOZKYYKDHCF-UHFFFAOYSA-N
XLogP2.54
TPSA122.46 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.32
LogP ≤ 52.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

[3-carbamoyl-2-(4-phenoxyphenyl)spiro[5,6-dihydro-4H-pyrazolo[1,5-a]pyrimidine-7,4'-piperidine]-1'-yl] 2,2,2-trifluoroacetate
CID 136970151
7-(2-aminophenyl)-2-(4-phenoxyphenyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 142799095
2-amino-4-phenoxy-6-phenylpyrimidine-5-carboxamide
CID 69092284
4-amino-5-(4-fluorobenzoyl)-2-(4-phenoxyphenyl)-1H-pyrrole-3-carboxamide
CID 46224872
1-chloro-5-ethyl-3-phenoxypyrazole-4-carboxamide
CID 121364700
(E)-but-2-enedioic acid;4-phenoxybenzamide
CID 68593915
2,2-difluoro-2-(4-phenoxyphenoxy)acetic acid
CID 43651840
(2S,6R)-11-(4-phenoxyphenyl)-1,4,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-9,11-diene-10-carboxamide
CID 136970117
5-amino-1-(1-ethenylsulfonylpyrrolidin-3-yl)-3-(4-phenoxyphenyl)pyrazole-4-carboxamide
CID 129137329
2-amino-4-(4-phenoxyphenyl)pyridine-3-carboximidamide
CID 129065717
5-amino-1-[1-(cyanomethyl)piperidin-4-yl]-3-(4-phenoxyphenyl)pyrazole-4-carboxamide
CID 90136332
2-(4-phenoxyphenyl)-6,11-dihydro-5H-pyrazolo[5,1-b][1,3]benzodiazepine-1,8-dicarboxamide
CID 175750463

Frequently Asked Questions

What is the IUPAC name of [3-amino-4-carbamoyl-5-(4-phenoxyphenyl)pyrazol-1-yl] 2,2,2-trifluoroacetate?
The IUPAC name of [3-amino-4-carbamoyl-5-(4-phenoxyphenyl)pyrazol-1-yl] 2,2,2-trifluoroacetate (CID 174929738) is [3-amino-4-carbamoyl-5-(4-phenoxyphenyl)pyrazol-1-yl] 2,2,2-trifluoroacetate.
What is the SMILES notation for [3-amino-4-carbamoyl-5-(4-phenoxyphenyl)pyrazol-1-yl] 2,2,2-trifluoroacetate?
The canonical SMILES for [3-amino-4-carbamoyl-5-(4-phenoxyphenyl)pyrazol-1-yl] 2,2,2-trifluoroacetate is NC(=O)c1c(N)nn(OC(=O)C(F)(F)F)c1-c1ccc(Oc2ccccc2)cc1.
What is the InChIKey of [3-amino-4-carbamoyl-5-(4-phenoxyphenyl)pyrazol-1-yl] 2,2,2-trifluoroacetate?
The InChIKey is SXZUOZKYYKDHCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13F3N4O4/c19-18(20,21)17(27)29-25-14(13(16(23)26)15(22)24-25)10-6-8-12(9-7-10)28-11-4-2-1-3-5-11/h1-9H,(H2,22,24)(H2,23,26).
What are the key properties of [3-amino-4-carbamoyl-5-(4-phenoxyphenyl)pyrazol-1-yl] 2,2,2-trifluoroacetate?
[3-amino-4-carbamoyl-5-(4-phenoxyphenyl)pyrazol-1-yl] 2,2,2-trifluoroacetate has a molecular weight of 406.32 g/mol, XLogP of 2.54, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3-amino-4-carbamoyl-5-(4-phenoxyphenyl)pyrazol-1-yl] 2,2,2-trifluoroacetate is sourced from PubChem (CID 174929738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).