benzyl N-cyclohexyl-N-[5-[(2,2,2-trifluoroacetyl)amino]-1H-pyrazol-3-yl]carbamate

C19H21F3N4O3 — CID 175007831

IUPACbenzyl N-cyclohexyl-N-[5-[(2,2,2-trifluoroacetyl)amino]-1H-pyrazol-3-yl]carbamate
SMILESO=C(OCc1ccccc1)N(c1cc(NC(=O)C(F)(F)F)[nH]n1)C1CCCCC1
InChIInChI=1S/C19H21F3N4O3/c20-19(21,22)17(27)23-15-11-16(25-24-15)26(14-9-5-2-6-10-14)18(28)29-12-13-7-3-1-4-8-13/h1,3-4,7-8,11,14H,2,5-6,9-10,12H2,(H2,23,24,25,27)
InChIKeyYEBIWTBJZVZFCM-UHFFFAOYSA-N
MW410.40 g/mol
LogP4.39
Rot. Bonds5

About benzyl N-cyclohexyl-N-[5-[(2,2,2-trifluoroacetyl)amino]-1H-pyrazol-3-yl]carbamate

benzyl N-cyclohexyl-N-[5-[(2,2,2-trifluoroacetyl)amino]-1H-pyrazol-3-yl]carbamate (PubChem CID 175007831) has the molecular formula C19H21F3N4O3 and a molecular weight of 410.40 g/mol. Its IUPAC name is benzyl N-cyclohexyl-N-[5-[(2,2,2-trifluoroacetyl)amino]-1H-pyrazol-3-yl]carbamate.

Molecular Properties

Compound Namebenzyl N-cyclohexyl-N-[5-[(2,2,2-trifluoroacetyl)amino]-1H-pyrazol-3-yl]carbamate
PubChem CID175007831
Molecular FormulaC19H21F3N4O3
Molecular Weight410.40 g/mol
Exact Mass410.16
IUPAC Namebenzyl N-cyclohexyl-N-[5-[(2,2,2-trifluoroacetyl)amino]-1H-pyrazol-3-yl]carbamate
SMILESO=C(OCc1ccccc1)N(c1cc(NC(=O)C(F)(F)F)[nH]n1)C1CCCCC1
InChIInChI=1S/C19H21F3N4O3/c20-19(21,22)17(27)23-15-11-16(25-24-15)26(14-9-5-2-6-10-14)18(28)29-12-13-7-3-1-4-8-13/h1,3-4,7-8,11,14H,2,5-6,9-10,12H2,(H2,23,24,25,27)
InChIKeyYEBIWTBJZVZFCM-UHFFFAOYSA-N
XLogP4.39
TPSA87.32 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.40
LogP ≤ 54.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

benzyl 4-[2-oxo-2-[[5-(trifluoromethyl)-1H-pyrazol-3-yl]amino]ethyl]-4-phenylpiperidine-1-carboxylate
CID 91386176
benzyl N-[3-[[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]methyl]phenyl]-N-[5-(trifluoromethyl)-1H-pyrazol-3-yl]carbamate
CID 91395916
benzyl N-[3-[[[(2S)-2-aminopropanoyl]amino]methyl]phenyl]-N-[5-(trifluoromethyl)-1H-pyrazol-3-yl]carbamate
CID 91570781
Benzyl 4-[5-amino-3-(trifluoromethyl)pyrazol-1-yl]piperidine-1-carboxylate
CID 118139858
benzyl N-[(1R,2R)-2-[3-[(2,2,2-trifluoroacetyl)amino]-1H-pyrazol-5-yl]cyclohexyl]carbamate
CID 142540713
[5-[(2,2,2-trifluoroacetyl)amino]-1H-pyrazol-3-yl] N-benzyl-N-cyclohexylcarbamate
CID 175007829
benzyl N-[2-[[4-methyl-5-(trifluoromethyl)-1H-pyrazol-3-yl]amino]-2-oxoethyl]carbamate
CID 53545337
benzyl (2S)-2-[(5-phenyl-1H-pyrazol-3-yl)carbamoyl]pyrrolidine-1-carboxylate
CID 57849807
benzyl (3R)-3-[methyl-(5-methyl-1H-pyrazol-3-yl)amino]piperidine-1-carboxylate
CID 68391582
benzyl 2-[(5-phenyl-1H-pyrazol-3-yl)carbamoyl]pyrrolidine-1-carboxylate
CID 68524651
benzyl 4-{5-[(tert-butoxycarbonyl)amino]-1H-pyrazol-3-yl}piperidine-1-carboxylate
CID 118020266
benzyl 3-(3-anilino-1H-pyrazol-5-yl)pyrrolidine-1-carboxylate
CID 130454646

Frequently Asked Questions

What is the IUPAC name of benzyl N-cyclohexyl-N-[5-[(2,2,2-trifluoroacetyl)amino]-1H-pyrazol-3-yl]carbamate?
The IUPAC name of benzyl N-cyclohexyl-N-[5-[(2,2,2-trifluoroacetyl)amino]-1H-pyrazol-3-yl]carbamate (CID 175007831) is benzyl N-cyclohexyl-N-[5-[(2,2,2-trifluoroacetyl)amino]-1H-pyrazol-3-yl]carbamate.
What is the SMILES notation for benzyl N-cyclohexyl-N-[5-[(2,2,2-trifluoroacetyl)amino]-1H-pyrazol-3-yl]carbamate?
The canonical SMILES for benzyl N-cyclohexyl-N-[5-[(2,2,2-trifluoroacetyl)amino]-1H-pyrazol-3-yl]carbamate is O=C(OCc1ccccc1)N(c1cc(NC(=O)C(F)(F)F)[nH]n1)C1CCCCC1.
What is the InChIKey of benzyl N-cyclohexyl-N-[5-[(2,2,2-trifluoroacetyl)amino]-1H-pyrazol-3-yl]carbamate?
The InChIKey is YEBIWTBJZVZFCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21F3N4O3/c20-19(21,22)17(27)23-15-11-16(25-24-15)26(14-9-5-2-6-10-14)18(28)29-12-13-7-3-1-4-8-13/h1,3-4,7-8,11,14H,2,5-6,9-10,12H2,(H2,23,24,25,27).
What are the key properties of benzyl N-cyclohexyl-N-[5-[(2,2,2-trifluoroacetyl)amino]-1H-pyrazol-3-yl]carbamate?
benzyl N-cyclohexyl-N-[5-[(2,2,2-trifluoroacetyl)amino]-1H-pyrazol-3-yl]carbamate has a molecular weight of 410.40 g/mol, XLogP of 4.39, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-cyclohexyl-N-[5-[(2,2,2-trifluoroacetyl)amino]-1H-pyrazol-3-yl]carbamate is sourced from PubChem (CID 175007831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).