[6-chloro-3-[2-[2,2-dimethylpropyl(dimethyl)silyl]ethynyl]pyridazin-4-yl]carbamic acid

C14H20ClN3O2Si — CID 174049229

IUPAC[6-chloro-3-[2-[2,2-dimethylpropyl(dimethyl)silyl]ethynyl]pyridazin-4-yl]carbamic acid
SMILESCC(C)(C)C[Si](C)(C)C#Cc1nnc(Cl)cc1NC(=O)O
InChIInChI=1S/C14H20ClN3O2Si/c1-14(2,3)9-21(4,5)7-6-10-11(16-13(19)20)8-12(15)18-17-10/h8H,9H2,1-5H3,(H,16,18)(H,19,20)
InChIKeyRAFKJHHWCQZQBM-UHFFFAOYSA-N
MW325.87 g/mol
LogP3.87
Rot. Bonds2

About [6-chloro-3-[2-[2,2-dimethylpropyl(dimethyl)silyl]ethynyl]pyridazin-4-yl]carbamic acid

[6-chloro-3-[2-[2,2-dimethylpropyl(dimethyl)silyl]ethynyl]pyridazin-4-yl]carbamic acid (PubChem CID 174049229) has the molecular formula C14H20ClN3O2Si and a molecular weight of 325.87 g/mol. Its IUPAC name is [6-chloro-3-[2-[2,2-dimethylpropyl(dimethyl)silyl]ethynyl]pyridazin-4-yl]carbamic acid.

Molecular Properties

Compound Name[6-chloro-3-[2-[2,2-dimethylpropyl(dimethyl)silyl]ethynyl]pyridazin-4-yl]carbamic acid
PubChem CID174049229
Molecular FormulaC14H20ClN3O2Si
Molecular Weight325.87 g/mol
Exact Mass325.10
IUPAC Name[6-chloro-3-[2-[2,2-dimethylpropyl(dimethyl)silyl]ethynyl]pyridazin-4-yl]carbamic acid
SMILESCC(C)(C)C[Si](C)(C)C#Cc1nnc(Cl)cc1NC(=O)O
InChIInChI=1S/C14H20ClN3O2Si/c1-14(2,3)9-21(4,5)7-6-10-11(16-13(19)20)8-12(15)18-17-10/h8H,9H2,1-5H3,(H,16,18)(H,19,20)
InChIKeyRAFKJHHWCQZQBM-UHFFFAOYSA-N
XLogP3.87
TPSA75.11 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.87
LogP ≤ 53.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

[6-chloro-4-(3,3-dimethylbut-1-ynyl)-3-pyridinyl]carbamic acid
CID 141326546
3,6-dichloro-N-(3,6-dichloropyridazin-4-yl)pyridazine-4-carboxamide
CID 87380086
N-(6-chloro-4-methylpyridazin-3-yl)acetamide
CID 130008091
2-[(2-chloro-5-methyl-4-pyridinyl)amino]acetamide;ethane
CID 153404933
N-(4-bromo-6-chloropyridazin-3-yl)-2,2-dimethylpropanamide
CID 127119625
2-[(3,6-dichloropyridazin-4-yl)amino]ethyl carbamate
CID 83204348
1-(2,6-dichloro-4-pyridinyl)-3-(2,2-dimethylpropyl)urea
CID 3334916
(4,6-dimethylpyrimidin-1-ium-2-yl)urea
CID 4746452
3-[(3,6-dichloropyridazine-4-carbonyl)amino]-3-methylbutanoic acid
CID 64673044
2-[(3,6-dichloropyridazine-4-carbonyl)amino]-2-methylbutanoic acid
CID 79792646
2-[(3,6-dichloropyridazin-4-yl)amino]-3-methylpentanoic acid
CID 135393300
2-(2,2-dimethylpropylcarbamoylamino)-5-iodobenzoic acid
CID 63111409

Frequently Asked Questions

What is the IUPAC name of [6-chloro-3-[2-[2,2-dimethylpropyl(dimethyl)silyl]ethynyl]pyridazin-4-yl]carbamic acid?
The IUPAC name of [6-chloro-3-[2-[2,2-dimethylpropyl(dimethyl)silyl]ethynyl]pyridazin-4-yl]carbamic acid (CID 174049229) is [6-chloro-3-[2-[2,2-dimethylpropyl(dimethyl)silyl]ethynyl]pyridazin-4-yl]carbamic acid.
What is the SMILES notation for [6-chloro-3-[2-[2,2-dimethylpropyl(dimethyl)silyl]ethynyl]pyridazin-4-yl]carbamic acid?
The canonical SMILES for [6-chloro-3-[2-[2,2-dimethylpropyl(dimethyl)silyl]ethynyl]pyridazin-4-yl]carbamic acid is CC(C)(C)C[Si](C)(C)C#Cc1nnc(Cl)cc1NC(=O)O.
What is the InChIKey of [6-chloro-3-[2-[2,2-dimethylpropyl(dimethyl)silyl]ethynyl]pyridazin-4-yl]carbamic acid?
The InChIKey is RAFKJHHWCQZQBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20ClN3O2Si/c1-14(2,3)9-21(4,5)7-6-10-11(16-13(19)20)8-12(15)18-17-10/h8H,9H2,1-5H3,(H,16,18)(H,19,20).
What are the key properties of [6-chloro-3-[2-[2,2-dimethylpropyl(dimethyl)silyl]ethynyl]pyridazin-4-yl]carbamic acid?
[6-chloro-3-[2-[2,2-dimethylpropyl(dimethyl)silyl]ethynyl]pyridazin-4-yl]carbamic acid has a molecular weight of 325.87 g/mol, XLogP of 3.87, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [6-chloro-3-[2-[2,2-dimethylpropyl(dimethyl)silyl]ethynyl]pyridazin-4-yl]carbamic acid is sourced from PubChem (CID 174049229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).