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

C19H21F3N4O3 — CID 175007829

IUPAC[5-[(2,2,2-trifluoroacetyl)amino]-1H-pyrazol-3-yl] N-benzyl-N-cyclohexylcarbamate
SMILESO=C(Oc1cc(NC(=O)C(F)(F)F)[nH]n1)N(Cc1ccccc1)C1CCCCC1
InChIInChI=1S/C19H21F3N4O3/c20-19(21,22)17(27)23-15-11-16(25-24-15)29-18(28)26(14-9-5-2-6-10-14)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)
InChIKeyKHUCPBPDBMQZOD-UHFFFAOYSA-N
MW410.40 g/mol
LogP4.24
Rot. Bonds5

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

[5-[(2,2,2-trifluoroacetyl)amino]-1H-pyrazol-3-yl] N-benzyl-N-cyclohexylcarbamate (PubChem CID 175007829) has the molecular formula C19H21F3N4O3 and a molecular weight of 410.40 g/mol. Its IUPAC name is [5-[(2,2,2-trifluoroacetyl)amino]-1H-pyrazol-3-yl] N-benzyl-N-cyclohexylcarbamate.

Molecular Properties

Compound Name[5-[(2,2,2-trifluoroacetyl)amino]-1H-pyrazol-3-yl] N-benzyl-N-cyclohexylcarbamate
PubChem CID175007829
Molecular FormulaC19H21F3N4O3
Molecular Weight410.40 g/mol
Exact Mass410.16
IUPAC Name[5-[(2,2,2-trifluoroacetyl)amino]-1H-pyrazol-3-yl] N-benzyl-N-cyclohexylcarbamate
SMILESO=C(Oc1cc(NC(=O)C(F)(F)F)[nH]n1)N(Cc1ccccc1)C1CCCCC1
InChIInChI=1S/C19H21F3N4O3/c20-19(21,22)17(27)23-15-11-16(25-24-15)29-18(28)26(14-9-5-2-6-10-14)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)
InChIKeyKHUCPBPDBMQZOD-UHFFFAOYSA-N
XLogP4.24
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 ≤ 54.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [5-[(2,2,2-trifluoroacetyl)amino]-1H-pyrazol-3-yl] N-benzyl-N-cyclohexylcarbamate?
The IUPAC name of [5-[(2,2,2-trifluoroacetyl)amino]-1H-pyrazol-3-yl] N-benzyl-N-cyclohexylcarbamate (CID 175007829) is [5-[(2,2,2-trifluoroacetyl)amino]-1H-pyrazol-3-yl] N-benzyl-N-cyclohexylcarbamate.
What is the SMILES notation for [5-[(2,2,2-trifluoroacetyl)amino]-1H-pyrazol-3-yl] N-benzyl-N-cyclohexylcarbamate?
The canonical SMILES for [5-[(2,2,2-trifluoroacetyl)amino]-1H-pyrazol-3-yl] N-benzyl-N-cyclohexylcarbamate is O=C(Oc1cc(NC(=O)C(F)(F)F)[nH]n1)N(Cc1ccccc1)C1CCCCC1.
What is the InChIKey of [5-[(2,2,2-trifluoroacetyl)amino]-1H-pyrazol-3-yl] N-benzyl-N-cyclohexylcarbamate?
The InChIKey is KHUCPBPDBMQZOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21F3N4O3/c20-19(21,22)17(27)23-15-11-16(25-24-15)29-18(28)26(14-9-5-2-6-10-14)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 [5-[(2,2,2-trifluoroacetyl)amino]-1H-pyrazol-3-yl] N-benzyl-N-cyclohexylcarbamate?
[5-[(2,2,2-trifluoroacetyl)amino]-1H-pyrazol-3-yl] N-benzyl-N-cyclohexylcarbamate has a molecular weight of 410.40 g/mol, XLogP of 4.24, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[(2,2,2-trifluoroacetyl)amino]-1H-pyrazol-3-yl] N-benzyl-N-cyclohexylcarbamate is sourced from PubChem (CID 175007829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).