[3-[3-(2-methylpropanoylamino)-1H-pyrazol-5-yl]cyclobutyl] N-[[2-(trifluoromethyl)phenyl]methyl]carbamate

C20H23F3N4O3 — CID 11304796

IUPAC[3-[3-(2-methylpropanoylamino)-1H-pyrazol-5-yl]cyclobutyl] N-[[2-(trifluoromethyl)phenyl]methyl]carbamate
SMILESCC(C)C(=O)Nc1cc(C2CC(OC(=O)NCc3ccccc3C(F)(F)F)C2)[nH]n1
InChIInChI=1S/C20H23F3N4O3/c1-11(2)18(28)25-17-9-16(26-27-17)13-7-14(8-13)30-19(29)24-10-12-5-3-4-6-15(12)20(21,22)23/h3-6,9,11,13-14H,7-8,10H2,1-2H3,(H,24,29)(H2,25,26,27,28)
InChIKeyBKJHKWQWRPHDKS-UHFFFAOYSA-N
MW424.42 g/mol
LogP4.20
Rot. Bonds6

About [3-[3-(2-methylpropanoylamino)-1H-pyrazol-5-yl]cyclobutyl] N-[[2-(trifluoromethyl)phenyl]methyl]carbamate

[3-[3-(2-methylpropanoylamino)-1H-pyrazol-5-yl]cyclobutyl] N-[[2-(trifluoromethyl)phenyl]methyl]carbamate (PubChem CID 11304796) has the molecular formula C20H23F3N4O3 and a molecular weight of 424.42 g/mol. Its IUPAC name is [3-[3-(2-methylpropanoylamino)-1H-pyrazol-5-yl]cyclobutyl] N-[[2-(trifluoromethyl)phenyl]methyl]carbamate.

Molecular Properties

Compound Name[3-[3-(2-methylpropanoylamino)-1H-pyrazol-5-yl]cyclobutyl] N-[[2-(trifluoromethyl)phenyl]methyl]carbamate
PubChem CID11304796
Molecular FormulaC20H23F3N4O3
Molecular Weight424.42 g/mol
Exact Mass424.17
IUPAC Name[3-[3-(2-methylpropanoylamino)-1H-pyrazol-5-yl]cyclobutyl] N-[[2-(trifluoromethyl)phenyl]methyl]carbamate
SMILESCC(C)C(=O)Nc1cc(C2CC(OC(=O)NCc3ccccc3C(F)(F)F)C2)[nH]n1
InChIInChI=1S/C20H23F3N4O3/c1-11(2)18(28)25-17-9-16(26-27-17)13-7-14(8-13)30-19(29)24-10-12-5-3-4-6-15(12)20(21,22)23/h3-6,9,11,13-14H,7-8,10H2,1-2H3,(H,24,29)(H2,25,26,27,28)
InChIKeyBKJHKWQWRPHDKS-UHFFFAOYSA-N
XLogP4.20
TPSA96.11 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.42
LogP ≤ 54.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

2,4-dimethylpentan-3-yl N-[(3S)-1,2-dioxo-1-[(5-phenyl-1H-pyrazol-3-yl)amino]heptan-3-yl]carbamate
CID 11189948
(1-ethylcyclobutyl)methyl N-[(3S)-1,2-dioxo-1-[(5-phenyl-1H-pyrazol-3-yl)amino]heptan-3-yl]carbamate
CID 11385151
[(1R,3S)-3-[3-[(2-phenylacetyl)amino]-1H-pyrazol-5-yl]cyclopentyl] N-propan-2-ylcarbamate
CID 168296883
2-acetamido-N-[5-(2,6-difluorophenyl)-1H-pyrazol-3-yl]-3-methylbutanamide
CID 56826887
methyl N-[(2S)-3-methyl-1-[[5-[2-(2-methylphenyl)ethyl]-1H-pyrazol-3-yl]amino]-1-oxobutan-2-yl]carbamate
CID 126785140
[3-[3-[(1-methylcyclohexanecarbonyl)amino]-1H-pyrazol-5-yl]cyclobutyl] N-[(2,6-difluorophenyl)methyl]carbamate
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[3-[3-[[(2R)-oxolane-2-carbonyl]amino]-1H-pyrazol-5-yl]cyclobutyl] N-[(2-fluorophenyl)methyl]carbamate
CID 11292559
[3-[3-(2-methylpropanoylamino)-1H-pyrazol-5-yl]cyclobutyl] N-[(2,6-difluorophenyl)methyl]carbamate
CID 11440749
[3-[3-(oxolane-2-carbonylamino)-1H-pyrazol-5-yl]cyclobutyl] N-[(2-fluorophenyl)methyl]carbamate
CID 68519422
[3-[3-[[(2R)-oxolane-2-carbonyl]amino]-1H-pyrazol-5-yl]cyclobutyl] N-[(2,4-difluorophenyl)methyl]carbamate
CID 68520439
[3-[3-(oxolane-2-carbonylamino)-1H-pyrazol-5-yl]cyclobutyl] N-[(2,4-difluorophenyl)methyl]carbamate
CID 68520445
[3-[3-[[(2R)-oxolane-2-carbonyl]amino]-1H-pyrazol-5-yl]cyclobutyl] N-[[2-(trifluoromethyl)phenyl]methyl]carbamate
CID 68520798

Frequently Asked Questions

What is the IUPAC name of [3-[3-(2-methylpropanoylamino)-1H-pyrazol-5-yl]cyclobutyl] N-[[2-(trifluoromethyl)phenyl]methyl]carbamate?
The IUPAC name of [3-[3-(2-methylpropanoylamino)-1H-pyrazol-5-yl]cyclobutyl] N-[[2-(trifluoromethyl)phenyl]methyl]carbamate (CID 11304796) is [3-[3-(2-methylpropanoylamino)-1H-pyrazol-5-yl]cyclobutyl] N-[[2-(trifluoromethyl)phenyl]methyl]carbamate.
What is the SMILES notation for [3-[3-(2-methylpropanoylamino)-1H-pyrazol-5-yl]cyclobutyl] N-[[2-(trifluoromethyl)phenyl]methyl]carbamate?
The canonical SMILES for [3-[3-(2-methylpropanoylamino)-1H-pyrazol-5-yl]cyclobutyl] N-[[2-(trifluoromethyl)phenyl]methyl]carbamate is CC(C)C(=O)Nc1cc(C2CC(OC(=O)NCc3ccccc3C(F)(F)F)C2)[nH]n1.
What is the InChIKey of [3-[3-(2-methylpropanoylamino)-1H-pyrazol-5-yl]cyclobutyl] N-[[2-(trifluoromethyl)phenyl]methyl]carbamate?
The InChIKey is BKJHKWQWRPHDKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23F3N4O3/c1-11(2)18(28)25-17-9-16(26-27-17)13-7-14(8-13)30-19(29)24-10-12-5-3-4-6-15(12)20(21,22)23/h3-6,9,11,13-14H,7-8,10H2,1-2H3,(H,24,29)(H2,25,26,27,28).
What are the key properties of [3-[3-(2-methylpropanoylamino)-1H-pyrazol-5-yl]cyclobutyl] N-[[2-(trifluoromethyl)phenyl]methyl]carbamate?
[3-[3-(2-methylpropanoylamino)-1H-pyrazol-5-yl]cyclobutyl] N-[[2-(trifluoromethyl)phenyl]methyl]carbamate has a molecular weight of 424.42 g/mol, XLogP of 4.20, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[3-(2-methylpropanoylamino)-1H-pyrazol-5-yl]cyclobutyl] N-[[2-(trifluoromethyl)phenyl]methyl]carbamate is sourced from PubChem (CID 11304796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).