ethyl 4-chloro-1-ethyl-5-(4-propan-2-yl-3-pyridinyl)pyrazole-3-carboxylate

C16H20ClN3O2 — CID 146285786

IUPACethyl 4-chloro-1-ethyl-5-(4-propan-2-yl-3-pyridinyl)pyrazole-3-carboxylate
SMILESCCOC(=O)c1nn(CC)c(-c2cnccc2C(C)C)c1Cl
InChIInChI=1S/C16H20ClN3O2/c1-5-20-15(12-9-18-8-7-11(12)10(3)4)13(17)14(19-20)16(21)22-6-2/h7-10H,5-6H2,1-4H3
InChIKeyGMWYTSZJHOSZBM-UHFFFAOYSA-N
MW321.81 g/mol
LogP3.92
Rot. Bonds5

About ethyl 4-chloro-1-ethyl-5-(4-propan-2-yl-3-pyridinyl)pyrazole-3-carboxylate

ethyl 4-chloro-1-ethyl-5-(4-propan-2-yl-3-pyridinyl)pyrazole-3-carboxylate (PubChem CID 146285786) has the molecular formula C16H20ClN3O2 and a molecular weight of 321.81 g/mol. Its IUPAC name is ethyl 4-chloro-1-ethyl-5-(4-propan-2-yl-3-pyridinyl)pyrazole-3-carboxylate.

Molecular Properties

Compound Nameethyl 4-chloro-1-ethyl-5-(4-propan-2-yl-3-pyridinyl)pyrazole-3-carboxylate
PubChem CID146285786
Molecular FormulaC16H20ClN3O2
Molecular Weight321.81 g/mol
Exact Mass321.12
IUPAC Nameethyl 4-chloro-1-ethyl-5-(4-propan-2-yl-3-pyridinyl)pyrazole-3-carboxylate
SMILESCCOC(=O)c1nn(CC)c(-c2cnccc2C(C)C)c1Cl
InChIInChI=1S/C16H20ClN3O2/c1-5-20-15(12-9-18-8-7-11(12)10(3)4)13(17)14(19-20)16(21)22-6-2/h7-10H,5-6H2,1-4H3
InChIKeyGMWYTSZJHOSZBM-UHFFFAOYSA-N
XLogP3.92
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.81
LogP ≤ 53.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 4-chloro-1-ethyl-5-(1-oxido-4-propan-2-ylpyridin-1-ium-3-yl)pyrazole-3-carboxylate
CID 146279751
carbon dioxide;3-(4-chloro-1,3-diethylpyrazol-5-yl)-4-propan-2-ylpyridine
CID 158439688
ethyl 5-(4-bromo-2-propan-2-yloxyphenyl)-4-chloro-1-ethylpyrazole-3-carboxylate
CID 146287541
ethyl 5-(4-bromo-2-ethylphenyl)-4-chloro-1-ethylpyrazole-3-carboxylate
CID 146287542
ethyl 4-chloro-5-[2-chloro-4-(1,1,1-trifluoropropan-2-ylamino)phenyl]-1-ethylpyrazole-3-carboxylate
CID 146287622
ethyl 4-chloro-1-ethyl-5-[4-methoxy-6-(3,3,3-trifluoro-2-methylpropyl)-3-pyridinyl]pyrazole-3-carboxylate
CID 146285900
ethyl 3-propan-2-ylpyridine-4-carboxylate
CID 131699762
ethyl 4-chloro-5-[2-(difluoromethoxy)-4-[(2R)-3,3,3-trifluoro-2-methylpropyl]phenyl]-1-ethylpyrazole-3-carboxylate
CID 146287706
ethyl 4-chloro-5-[2-(difluoromethoxy)-4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-1-ethylpyrazole-3-carboxylate
CID 146287565
ethyl 4-chloro-5-[4-(difluoromethoxy)-6-(propylamino)-3-pyridinyl]-1-ethylpyrazole-3-carboxylate
CID 146286385
ethyl 5-[4-bromo-2-(difluoromethoxy)phenyl]-4-chloro-1-(2-methoxyethyl)pyrazole-3-carboxylate
CID 146287612
ethyl 3-chloro-4-(difluoromethyl)pyridine-2-carboxylate
CID 133088342

Frequently Asked Questions

What is the IUPAC name of ethyl 4-chloro-1-ethyl-5-(4-propan-2-yl-3-pyridinyl)pyrazole-3-carboxylate?
The IUPAC name of ethyl 4-chloro-1-ethyl-5-(4-propan-2-yl-3-pyridinyl)pyrazole-3-carboxylate (CID 146285786) is ethyl 4-chloro-1-ethyl-5-(4-propan-2-yl-3-pyridinyl)pyrazole-3-carboxylate.
What is the SMILES notation for ethyl 4-chloro-1-ethyl-5-(4-propan-2-yl-3-pyridinyl)pyrazole-3-carboxylate?
The canonical SMILES for ethyl 4-chloro-1-ethyl-5-(4-propan-2-yl-3-pyridinyl)pyrazole-3-carboxylate is CCOC(=O)c1nn(CC)c(-c2cnccc2C(C)C)c1Cl.
What is the InChIKey of ethyl 4-chloro-1-ethyl-5-(4-propan-2-yl-3-pyridinyl)pyrazole-3-carboxylate?
The InChIKey is GMWYTSZJHOSZBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20ClN3O2/c1-5-20-15(12-9-18-8-7-11(12)10(3)4)13(17)14(19-20)16(21)22-6-2/h7-10H,5-6H2,1-4H3.
What are the key properties of ethyl 4-chloro-1-ethyl-5-(4-propan-2-yl-3-pyridinyl)pyrazole-3-carboxylate?
ethyl 4-chloro-1-ethyl-5-(4-propan-2-yl-3-pyridinyl)pyrazole-3-carboxylate has a molecular weight of 321.81 g/mol, XLogP of 3.92, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-chloro-1-ethyl-5-(4-propan-2-yl-3-pyridinyl)pyrazole-3-carboxylate is sourced from PubChem (CID 146285786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).