tert-butyl 2-[6-[[1-(trideuteriomethyl)pyrazol-3-yl]carbamoyl]-3-pyridinyl]piperazine-1-carboxylate

C19H26N6O3 — CID 175988477

IUPACtert-butyl 2-[6-[[1-(trideuteriomethyl)pyrazol-3-yl]carbamoyl]-3-pyridinyl]piperazine-1-carboxylate
SMILES[2H]C([2H])([2H])n1ccc(NC(=O)c2ccc(C3CNCCN3C(=O)OC(C)(C)C)cn2)n1
InChIInChI=1S/C19H26N6O3/c1-19(2,3)28-18(27)25-10-8-20-12-15(25)13-5-6-14(21-11-13)17(26)22-16-7-9-24(4)23-16/h5-7,9,11,15,20H,8,10,12H2,1-4H3,(H,22,23,26)/i4D3
InChIKeyCSEFPVXFEXXPEY-GKOSEXJESA-N
MW389.47 g/mol
LogP1.95
Rot. Bonds4

About tert-butyl 2-[6-[[1-(trideuteriomethyl)pyrazol-3-yl]carbamoyl]-3-pyridinyl]piperazine-1-carboxylate

tert-butyl 2-[6-[[1-(trideuteriomethyl)pyrazol-3-yl]carbamoyl]-3-pyridinyl]piperazine-1-carboxylate (PubChem CID 175988477) has the molecular formula C19H26N6O3 and a molecular weight of 389.47 g/mol. Its IUPAC name is tert-butyl 2-[6-[[1-(trideuteriomethyl)pyrazol-3-yl]carbamoyl]-3-pyridinyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-[6-[[1-(trideuteriomethyl)pyrazol-3-yl]carbamoyl]-3-pyridinyl]piperazine-1-carboxylate
PubChem CID175988477
Molecular FormulaC19H26N6O3
Molecular Weight389.47 g/mol
Exact Mass389.23
IUPAC Nametert-butyl 2-[6-[[1-(trideuteriomethyl)pyrazol-3-yl]carbamoyl]-3-pyridinyl]piperazine-1-carboxylate
SMILES[2H]C([2H])([2H])n1ccc(NC(=O)c2ccc(C3CNCCN3C(=O)OC(C)(C)C)cn2)n1
InChIInChI=1S/C19H26N6O3/c1-19(2,3)28-18(27)25-10-8-20-12-15(25)13-5-6-14(21-11-13)17(26)22-16-7-9-24(4)23-16/h5-7,9,11,15,20H,8,10,12H2,1-4H3,(H,22,23,26)/i4D3
InChIKeyCSEFPVXFEXXPEY-GKOSEXJESA-N
XLogP1.95
TPSA101.38 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.47
LogP ≤ 51.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

tert-butyl (2S)-2-(4-chlorophenyl)piperazine-1-carboxylate
CID 51556790
tert-butyl 2-[4-[[4-(2-hydroxyethoxy)phenyl]carbamoyl]phenyl]piperazine-1-carboxylate
CID 54172501
tert-butyl 2-[3-(bromomethyl)-4-methoxycarbonylphenyl]piperazine-1-carboxylate
CID 175693507
tert-butyl 2-(3-fluoro-4-phenylphenyl)piperazine-1-carboxylate
CID 174578129
tert-butyl 2-(6-oxo-1H-pyrimidin-5-yl)piperazine-1-carboxylate
CID 169083058
tert-butyl 2-[6-(ethylamino)-3-pyridinyl]piperidine-1-carboxylate
CID 102540049
tert-butyl 2-[4-[(8-cyclopentyl-7-oxopteridin-2-yl)amino]phenyl]piperazine-1-carboxylate
CID 175983867
tert-butyl 2-[6-(propylamino)-3-pyridinyl]pyrrolidine-1-carboxylate
CID 102540097
tert-butyl (2S,4R)-4-[(1-methylpyrazol-3-yl)amino]-2-phenylpiperidine-1-carboxylate
CID 170560960
4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperazine-2-carbonyl]benzoic acid
CID 141001092
tert-butyl (2R)-2-(hydroxymethyl)piperazine-1-carboxylate;hydrochloride
CID 45072229
(1-methylpyrazol-3-yl)-[(2S)-2-phenylpiperazin-1-yl]methanone
CID 125020826

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[6-[[1-(trideuteriomethyl)pyrazol-3-yl]carbamoyl]-3-pyridinyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 2-[6-[[1-(trideuteriomethyl)pyrazol-3-yl]carbamoyl]-3-pyridinyl]piperazine-1-carboxylate (CID 175988477) is tert-butyl 2-[6-[[1-(trideuteriomethyl)pyrazol-3-yl]carbamoyl]-3-pyridinyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 2-[6-[[1-(trideuteriomethyl)pyrazol-3-yl]carbamoyl]-3-pyridinyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 2-[6-[[1-(trideuteriomethyl)pyrazol-3-yl]carbamoyl]-3-pyridinyl]piperazine-1-carboxylate is [2H]C([2H])([2H])n1ccc(NC(=O)c2ccc(C3CNCCN3C(=O)OC(C)(C)C)cn2)n1.
What is the InChIKey of tert-butyl 2-[6-[[1-(trideuteriomethyl)pyrazol-3-yl]carbamoyl]-3-pyridinyl]piperazine-1-carboxylate?
The InChIKey is CSEFPVXFEXXPEY-GKOSEXJESA-N. The full InChI is InChI=1S/C19H26N6O3/c1-19(2,3)28-18(27)25-10-8-20-12-15(25)13-5-6-14(21-11-13)17(26)22-16-7-9-24(4)23-16/h5-7,9,11,15,20H,8,10,12H2,1-4H3,(H,22,23,26)/i4D3.
What are the key properties of tert-butyl 2-[6-[[1-(trideuteriomethyl)pyrazol-3-yl]carbamoyl]-3-pyridinyl]piperazine-1-carboxylate?
tert-butyl 2-[6-[[1-(trideuteriomethyl)pyrazol-3-yl]carbamoyl]-3-pyridinyl]piperazine-1-carboxylate has a molecular weight of 389.47 g/mol, XLogP of 1.95, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[6-[[1-(trideuteriomethyl)pyrazol-3-yl]carbamoyl]-3-pyridinyl]piperazine-1-carboxylate is sourced from PubChem (CID 175988477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).