[3-[[(5-carbamoyl-1H-pyrazol-4-yl)amino]methyl]phenyl] N-phenylcarbamate;2,2,2-trifluoroacetic acid

C20H18F3N5O5 — CID 25064579

IUPAC[3-[[(5-carbamoyl-1H-pyrazol-4-yl)amino]methyl]phenyl] N-phenylcarbamate;2,2,2-trifluoroacetic acid
SMILESNC(=O)c1[nH]ncc1NCc1cccc(OC(=O)Nc2ccccc2)c1.O=C(O)C(F)(F)F
InChIInChI=1S/C18H17N5O3.C2HF3O2/c19-17(24)16-15(11-21-23-16)20-10-12-5-4-8-14(9-12)26-18(25)22-13-6-2-1-3-7-13;3-2(4,5)1(6)7/h1-9,11,20H,10H2,(H2,19,24)(H,21,23)(H,22,25);(H,6,7)
InChIKeyHDEUQQFBCHWIMT-UHFFFAOYSA-N
MW465.39 g/mol
LogP3.36
Rot. Bonds6

About [3-[[(5-carbamoyl-1H-pyrazol-4-yl)amino]methyl]phenyl] N-phenylcarbamate;2,2,2-trifluoroacetic acid

[3-[[(5-carbamoyl-1H-pyrazol-4-yl)amino]methyl]phenyl] N-phenylcarbamate;2,2,2-trifluoroacetic acid (PubChem CID 25064579) has the molecular formula C20H18F3N5O5 and a molecular weight of 465.39 g/mol. Its IUPAC name is [3-[[(5-carbamoyl-1H-pyrazol-4-yl)amino]methyl]phenyl] N-phenylcarbamate;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name[3-[[(5-carbamoyl-1H-pyrazol-4-yl)amino]methyl]phenyl] N-phenylcarbamate;2,2,2-trifluoroacetic acid
PubChem CID25064579
Molecular FormulaC20H18F3N5O5
Molecular Weight465.39 g/mol
Exact Mass465.13
IUPAC Name[3-[[(5-carbamoyl-1H-pyrazol-4-yl)amino]methyl]phenyl] N-phenylcarbamate;2,2,2-trifluoroacetic acid
SMILESNC(=O)c1[nH]ncc1NCc1cccc(OC(=O)Nc2ccccc2)c1.O=C(O)C(F)(F)F
InChIInChI=1S/C18H17N5O3.C2HF3O2/c19-17(24)16-15(11-21-23-16)20-10-12-5-4-8-14(9-12)26-18(25)22-13-6-2-1-3-7-13;3-2(4,5)1(6)7/h1-9,11,20H,10H2,(H2,19,24)(H,21,23)(H,22,25);(H,6,7)
InChIKeyHDEUQQFBCHWIMT-UHFFFAOYSA-N
XLogP3.36
TPSA159.43 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.39
LogP ≤ 53.36
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Analyze [3-[[(5-carbamoyl-1H-pyrazol-4-yl)amino]methyl]phenyl] N-phenylcarbamate;2,2,2-trifluoroacetic acid with MolForge

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Related Compounds

4-[[3-[(2-methylphenyl)carbamoylamino]phenyl]methylamino]-1H-pyrazole-5-carboxamide;2,2,2-trifluoroacetic acid
CID 24954171
4-[[3-[[2-fluoro-3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]methylamino]-1H-pyrazole-5-carboxamide;2,2,2-trifluoroacetic acid
CID 24953129
3-[[3-[[(5-carbamoyl-1H-pyrazol-4-yl)amino]methyl]phenyl]carbamoylamino]benzoic acid
CID 68801355
phenyl N-[3-(methylaminomethyl)phenyl]carbamate
CID 43602480
4-[(3-phenoxyphenyl)methylamino]pyridine-3-carboxamide
CID 133442189
phenyl N-(4-carbamoylphenyl)carbamate
CID 60631229
2-[[3-(phenylcarbamoylamino)phenyl]methylamino]benzamide
CID 171062567
N-[[3-(trifluoromethoxy)phenyl]methyl]aniline
CID 83335491
[3-(propanoylamino)phenyl] N-phenylcarbamate
CID 57133762
3-N-phenylbenzene-1,3-dicarboxamide;2,2,2-trifluoroacetic acid
CID 122516877
[3-(methylcarbamothioylamino)phenyl] N-phenylcarbamate
CID 160992044
N-[4-[[3-(trifluoromethoxy)phenyl]methylamino]phenyl]acetamide
CID 73253844

Frequently Asked Questions

What is the IUPAC name of [3-[[(5-carbamoyl-1H-pyrazol-4-yl)amino]methyl]phenyl] N-phenylcarbamate;2,2,2-trifluoroacetic acid?
The IUPAC name of [3-[[(5-carbamoyl-1H-pyrazol-4-yl)amino]methyl]phenyl] N-phenylcarbamate;2,2,2-trifluoroacetic acid (CID 25064579) is [3-[[(5-carbamoyl-1H-pyrazol-4-yl)amino]methyl]phenyl] N-phenylcarbamate;2,2,2-trifluoroacetic acid.
What is the SMILES notation for [3-[[(5-carbamoyl-1H-pyrazol-4-yl)amino]methyl]phenyl] N-phenylcarbamate;2,2,2-trifluoroacetic acid?
The canonical SMILES for [3-[[(5-carbamoyl-1H-pyrazol-4-yl)amino]methyl]phenyl] N-phenylcarbamate;2,2,2-trifluoroacetic acid is NC(=O)c1[nH]ncc1NCc1cccc(OC(=O)Nc2ccccc2)c1.O=C(O)C(F)(F)F.
What is the InChIKey of [3-[[(5-carbamoyl-1H-pyrazol-4-yl)amino]methyl]phenyl] N-phenylcarbamate;2,2,2-trifluoroacetic acid?
The InChIKey is HDEUQQFBCHWIMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N5O3.C2HF3O2/c19-17(24)16-15(11-21-23-16)20-10-12-5-4-8-14(9-12)26-18(25)22-13-6-2-1-3-7-13;3-2(4,5)1(6)7/h1-9,11,20H,10H2,(H2,19,24)(H,21,23)(H,22,25);(H,6,7).
What are the key properties of [3-[[(5-carbamoyl-1H-pyrazol-4-yl)amino]methyl]phenyl] N-phenylcarbamate;2,2,2-trifluoroacetic acid?
[3-[[(5-carbamoyl-1H-pyrazol-4-yl)amino]methyl]phenyl] N-phenylcarbamate;2,2,2-trifluoroacetic acid has a molecular weight of 465.39 g/mol, XLogP of 3.36, 6 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[[(5-carbamoyl-1H-pyrazol-4-yl)amino]methyl]phenyl] N-phenylcarbamate;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 25064579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).