ethane;ethyl 3-(3-bromopyrazol-1-yl)-3-(6-methoxy-3-pyridinyl)propanoate

C16H22BrN3O3 — CID 142348206

IUPACethane;ethyl 3-(3-bromopyrazol-1-yl)-3-(6-methoxy-3-pyridinyl)propanoate
SMILESCC.CCOC(=O)CC(c1ccc(OC)nc1)n1ccc(Br)n1
InChIInChI=1S/C14H16BrN3O3.C2H6/c1-3-21-14(19)8-11(18-7-6-12(15)17-18)10-4-5-13(20-2)16-9-10;1-2/h4-7,9,11H,3,8H2,1-2H3;1-2H3
InChIKeyOCDDPLVSMHVRPR-UHFFFAOYSA-N
MW384.27 g/mol
LogP3.62
Rot. Bonds6

About ethane;ethyl 3-(3-bromopyrazol-1-yl)-3-(6-methoxy-3-pyridinyl)propanoate

ethane;ethyl 3-(3-bromopyrazol-1-yl)-3-(6-methoxy-3-pyridinyl)propanoate (PubChem CID 142348206) has the molecular formula C16H22BrN3O3 and a molecular weight of 384.27 g/mol. Its IUPAC name is ethane;ethyl 3-(3-bromopyrazol-1-yl)-3-(6-methoxy-3-pyridinyl)propanoate.

Molecular Properties

Compound Nameethane;ethyl 3-(3-bromopyrazol-1-yl)-3-(6-methoxy-3-pyridinyl)propanoate
PubChem CID142348206
Molecular FormulaC16H22BrN3O3
Molecular Weight384.27 g/mol
Exact Mass383.08
IUPAC Nameethane;ethyl 3-(3-bromopyrazol-1-yl)-3-(6-methoxy-3-pyridinyl)propanoate
SMILESCC.CCOC(=O)CC(c1ccc(OC)nc1)n1ccc(Br)n1
InChIInChI=1S/C14H16BrN3O3.C2H6/c1-3-21-14(19)8-11(18-7-6-12(15)17-18)10-4-5-13(20-2)16-9-10;1-2/h4-7,9,11H,3,8H2,1-2H3;1-2H3
InChIKeyOCDDPLVSMHVRPR-UHFFFAOYSA-N
XLogP3.62
TPSA66.24 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.27
LogP ≤ 53.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl 3-(6-methoxy-3-pyridinyl)-4-(methylamino)-4-sulfanylidenebutanoate
CID 134510820
ethyl (3S)-3-(6-methoxy-3-pyridinyl)-3-[6-[(2-methyl-1,8-naphthyridin-3-yl)methyl]indazol-2-yl]propanoate
CID 139423396
ethyl 2-cyano-2-(6-methoxy-3-pyridinyl)acetate
CID 118104999
ethyl (2S,3R)-2-amino-3-hydroxy-3-(6-methoxy-3-pyridinyl)propanoate
CID 124593930
3-(6-methoxy-3-pyridinyl)-3-[3-[3-(6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl)propyl]pyrazol-1-yl]propanoic acid
CID 158368686
ethyl 2-(6-methoxy-3-pyridinyl)acetate
CID 131699443
tert-butyl 7-[2-[2-[(1S)-3-ethoxy-1-(6-methoxy-3-pyridinyl)-3-oxopropyl]indazol-5-yl]oxyethyl]-3,4-dihydro-2H-1,8-naphthyridine-1-carboxylate
CID 139423405
ethyl 4-[2-(2-hydroxyethyl)-3-oxo-1H-pyrazol-5-yl]-3-(6-methoxy-3-pyridinyl)butanoate
CID 59981029
(3S)-3-amino-3-(6-methoxy-3-pyridinyl)propanoic acid
CID 7016830
3-amino-3-(6-methoxy-3-pyridinyl)propanoic acid
CID 18000263
ethyl 3-(6-methoxy-3-pyridinyl)-3-[4-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]triazol-2-yl]propanoate
CID 134500350
3-(diethylamino)-3-(6-methoxy-3-pyridinyl)propanoic acid
CID 114938682

Frequently Asked Questions

What is the IUPAC name of ethane;ethyl 3-(3-bromopyrazol-1-yl)-3-(6-methoxy-3-pyridinyl)propanoate?
The IUPAC name of ethane;ethyl 3-(3-bromopyrazol-1-yl)-3-(6-methoxy-3-pyridinyl)propanoate (CID 142348206) is ethane;ethyl 3-(3-bromopyrazol-1-yl)-3-(6-methoxy-3-pyridinyl)propanoate.
What is the SMILES notation for ethane;ethyl 3-(3-bromopyrazol-1-yl)-3-(6-methoxy-3-pyridinyl)propanoate?
The canonical SMILES for ethane;ethyl 3-(3-bromopyrazol-1-yl)-3-(6-methoxy-3-pyridinyl)propanoate is CC.CCOC(=O)CC(c1ccc(OC)nc1)n1ccc(Br)n1.
What is the InChIKey of ethane;ethyl 3-(3-bromopyrazol-1-yl)-3-(6-methoxy-3-pyridinyl)propanoate?
The InChIKey is OCDDPLVSMHVRPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16BrN3O3.C2H6/c1-3-21-14(19)8-11(18-7-6-12(15)17-18)10-4-5-13(20-2)16-9-10;1-2/h4-7,9,11H,3,8H2,1-2H3;1-2H3.
What are the key properties of ethane;ethyl 3-(3-bromopyrazol-1-yl)-3-(6-methoxy-3-pyridinyl)propanoate?
ethane;ethyl 3-(3-bromopyrazol-1-yl)-3-(6-methoxy-3-pyridinyl)propanoate has a molecular weight of 384.27 g/mol, XLogP of 3.62, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;ethyl 3-(3-bromopyrazol-1-yl)-3-(6-methoxy-3-pyridinyl)propanoate is sourced from PubChem (CID 142348206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).