ethyl 1-methyl-5-[4-methyl-1-(2-methyltetrazol-5-yl)-3,6-dihydro-2H-pyridin-5-yl]pyrazole-3-carboxylate

C15H21N7O2 — CID 163952114

IUPACethyl 1-methyl-5-[4-methyl-1-(2-methyltetrazol-5-yl)-3,6-dihydro-2H-pyridin-5-yl]pyrazole-3-carboxylate
SMILESCCOC(=O)c1cc(C2=C(C)CCN(c3nnn(C)n3)C2)n(C)n1
InChIInChI=1S/C15H21N7O2/c1-5-24-14(23)12-8-13(20(3)17-12)11-9-22(7-6-10(11)2)15-16-19-21(4)18-15/h8H,5-7,9H2,1-4H3
InChIKeySAFQQEGWZOTJAT-UHFFFAOYSA-N
MW331.38 g/mol
LogP0.80
Rot. Bonds4

About ethyl 1-methyl-5-[4-methyl-1-(2-methyltetrazol-5-yl)-3,6-dihydro-2H-pyridin-5-yl]pyrazole-3-carboxylate

ethyl 1-methyl-5-[4-methyl-1-(2-methyltetrazol-5-yl)-3,6-dihydro-2H-pyridin-5-yl]pyrazole-3-carboxylate (PubChem CID 163952114) has the molecular formula C15H21N7O2 and a molecular weight of 331.38 g/mol. Its IUPAC name is ethyl 1-methyl-5-[4-methyl-1-(2-methyltetrazol-5-yl)-3,6-dihydro-2H-pyridin-5-yl]pyrazole-3-carboxylate.

Molecular Properties

Compound Nameethyl 1-methyl-5-[4-methyl-1-(2-methyltetrazol-5-yl)-3,6-dihydro-2H-pyridin-5-yl]pyrazole-3-carboxylate
PubChem CID163952114
Molecular FormulaC15H21N7O2
Molecular Weight331.38 g/mol
Exact Mass331.18
IUPAC Nameethyl 1-methyl-5-[4-methyl-1-(2-methyltetrazol-5-yl)-3,6-dihydro-2H-pyridin-5-yl]pyrazole-3-carboxylate
SMILESCCOC(=O)c1cc(C2=C(C)CCN(c3nnn(C)n3)C2)n(C)n1
InChIInChI=1S/C15H21N7O2/c1-5-24-14(23)12-8-13(20(3)17-12)11-9-22(7-6-10(11)2)15-16-19-21(4)18-15/h8H,5-7,9H2,1-4H3
InChIKeySAFQQEGWZOTJAT-UHFFFAOYSA-N
XLogP0.80
TPSA90.96 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.38
LogP ≤ 50.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze ethyl 1-methyl-5-[4-methyl-1-(2-methyltetrazol-5-yl)-3,6-dihydro-2H-pyridin-5-yl]pyrazole-3-carboxylate with MolForge

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Related Compounds

ethyl 5-(1-cyano-4-methyl-3,6-dihydro-2H-pyridin-5-yl)-1-methylpyrazole-3-carboxylate
CID 118614831
ethyl 5-(1-ethanimidoyl-4-methyl-3,6-dihydro-2H-pyridin-5-yl)-1-methylpyrazole-3-carboxylate
CID 144982738
ethyl 5-fluoro-1-methylpyrazole-3-carboxylate
CID 155722987
ethyl 5-(3-cyclopropyl-1-methylpyrazol-5-yl)-1-methylpyrazole-3-carboxylate
CID 118617465
ethyl 5-(3,5-dichlorophenyl)-1-methylpyrazole-3-carboxylate
CID 75176283
carbon dioxide;ethyl 1,5-dimethylpyrazole-3-carboxylate
CID 160757130
ethyl 5-(3,4-dichlorophenyl)-1-methylpyrazole-3-carboxylate
CID 67452186
N-(2,6-difluorophenyl)-5-[4-methyl-1-(2-methyltetrazol-5-yl)-3,6-dihydro-2H-pyridin-5-yl]pyrazine-2-carboxamide
CID 69281087
ethyl 5-(3,4-difluorophenyl)-1-methylpyrazole-3-carboxylate
CID 42878867
ethyl 5-(6-cyclopropyl-4-methyl-3-pyridinyl)-1-methylpyrazole-3-carboxylate
CID 118148827
ethyl 5-(5-chloro-2-methoxyphenyl)-1-methylpyrazole-3-carboxylate
CID 118562617
ethyl 5-[6-(4,4-difluoropiperidin-1-yl)-5-fluoro-3-pyridinyl]-1-methylpyrazole-3-carboxylate
CID 162444609

Frequently Asked Questions

What is the IUPAC name of ethyl 1-methyl-5-[4-methyl-1-(2-methyltetrazol-5-yl)-3,6-dihydro-2H-pyridin-5-yl]pyrazole-3-carboxylate?
The IUPAC name of ethyl 1-methyl-5-[4-methyl-1-(2-methyltetrazol-5-yl)-3,6-dihydro-2H-pyridin-5-yl]pyrazole-3-carboxylate (CID 163952114) is ethyl 1-methyl-5-[4-methyl-1-(2-methyltetrazol-5-yl)-3,6-dihydro-2H-pyridin-5-yl]pyrazole-3-carboxylate.
What is the SMILES notation for ethyl 1-methyl-5-[4-methyl-1-(2-methyltetrazol-5-yl)-3,6-dihydro-2H-pyridin-5-yl]pyrazole-3-carboxylate?
The canonical SMILES for ethyl 1-methyl-5-[4-methyl-1-(2-methyltetrazol-5-yl)-3,6-dihydro-2H-pyridin-5-yl]pyrazole-3-carboxylate is CCOC(=O)c1cc(C2=C(C)CCN(c3nnn(C)n3)C2)n(C)n1.
What is the InChIKey of ethyl 1-methyl-5-[4-methyl-1-(2-methyltetrazol-5-yl)-3,6-dihydro-2H-pyridin-5-yl]pyrazole-3-carboxylate?
The InChIKey is SAFQQEGWZOTJAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N7O2/c1-5-24-14(23)12-8-13(20(3)17-12)11-9-22(7-6-10(11)2)15-16-19-21(4)18-15/h8H,5-7,9H2,1-4H3.
What are the key properties of ethyl 1-methyl-5-[4-methyl-1-(2-methyltetrazol-5-yl)-3,6-dihydro-2H-pyridin-5-yl]pyrazole-3-carboxylate?
ethyl 1-methyl-5-[4-methyl-1-(2-methyltetrazol-5-yl)-3,6-dihydro-2H-pyridin-5-yl]pyrazole-3-carboxylate has a molecular weight of 331.38 g/mol, XLogP of 0.80, 4 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-methyl-5-[4-methyl-1-(2-methyltetrazol-5-yl)-3,6-dihydro-2H-pyridin-5-yl]pyrazole-3-carboxylate is sourced from PubChem (CID 163952114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).