tert-butyl N-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-N-(trideuteriomethyl)carbamate

C14H17ClN4O2 — CID 90359856

IUPACtert-butyl N-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-N-(trideuteriomethyl)carbamate
SMILES[2H]C([2H])([2H])N(C(=O)OC(C)(C)C)c1cn(-c2cccnc2)nc1Cl
InChIInChI=1S/C14H17ClN4O2/c1-14(2,3)21-13(20)18(4)11-9-19(17-12(11)15)10-6-5-7-16-8-10/h5-9H,1-4H3/i4D3
InChIKeyPNYWETOAVPMIKU-GKOSEXJESA-N
MW311.79 g/mol
LogP3.29
Rot. Bonds3

About tert-butyl N-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-N-(trideuteriomethyl)carbamate

tert-butyl N-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-N-(trideuteriomethyl)carbamate (PubChem CID 90359856) has the molecular formula C14H17ClN4O2 and a molecular weight of 311.79 g/mol. Its IUPAC name is tert-butyl N-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-N-(trideuteriomethyl)carbamate.

Molecular Properties

Compound Nametert-butyl N-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-N-(trideuteriomethyl)carbamate
PubChem CID90359856
Molecular FormulaC14H17ClN4O2
Molecular Weight311.79 g/mol
Exact Mass311.12
IUPAC Nametert-butyl N-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-N-(trideuteriomethyl)carbamate
SMILES[2H]C([2H])([2H])N(C(=O)OC(C)(C)C)c1cn(-c2cccnc2)nc1Cl
InChIInChI=1S/C14H17ClN4O2/c1-14(2,3)21-13(20)18(4)11-9-19(17-12(11)15)10-6-5-7-16-8-10/h5-9H,1-4H3/i4D3
InChIKeyPNYWETOAVPMIKU-GKOSEXJESA-N
XLogP3.29
TPSA60.25 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.79
LogP ≤ 53.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

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tert-butyl N-methyl-N-(1-pyridin-3-ylpyrazol-4-yl)carbamate
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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-N-(trideuteriomethyl)carbamate?
The IUPAC name of tert-butyl N-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-N-(trideuteriomethyl)carbamate (CID 90359856) is tert-butyl N-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-N-(trideuteriomethyl)carbamate.
What is the SMILES notation for tert-butyl N-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-N-(trideuteriomethyl)carbamate?
The canonical SMILES for tert-butyl N-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-N-(trideuteriomethyl)carbamate is [2H]C([2H])([2H])N(C(=O)OC(C)(C)C)c1cn(-c2cccnc2)nc1Cl.
What is the InChIKey of tert-butyl N-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-N-(trideuteriomethyl)carbamate?
The InChIKey is PNYWETOAVPMIKU-GKOSEXJESA-N. The full InChI is InChI=1S/C14H17ClN4O2/c1-14(2,3)21-13(20)18(4)11-9-19(17-12(11)15)10-6-5-7-16-8-10/h5-9H,1-4H3/i4D3.
What are the key properties of tert-butyl N-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-N-(trideuteriomethyl)carbamate?
tert-butyl N-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-N-(trideuteriomethyl)carbamate has a molecular weight of 311.79 g/mol, XLogP of 3.29, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-N-(trideuteriomethyl)carbamate is sourced from PubChem (CID 90359856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).