ethyl 5-[1-[(1-tert-butyltetrazol-5-yl)methyl]pyrrolidin-3-yl]-1H-pyrazole-4-carboxylate

C16H25N7O2 — CID 126841644

IUPACethyl 5-[1-[(1-tert-butyltetrazol-5-yl)methyl]pyrrolidin-3-yl]-1H-pyrazole-4-carboxylate
SMILESCCOC(=O)c1cn[nH]c1C1CCN(Cc2nnnn2C(C)(C)C)C1
InChIInChI=1S/C16H25N7O2/c1-5-25-15(24)12-8-17-19-14(12)11-6-7-22(9-11)10-13-18-20-21-23(13)16(2,3)4/h8,11H,5-7,9-10H2,1-4H3,(H,17,19)
InChIKeyQJXCTUXJPBPGDE-UHFFFAOYSA-N
MW347.42 g/mol
LogP1.32
Rot. Bonds5

About ethyl 5-[1-[(1-tert-butyltetrazol-5-yl)methyl]pyrrolidin-3-yl]-1H-pyrazole-4-carboxylate

ethyl 5-[1-[(1-tert-butyltetrazol-5-yl)methyl]pyrrolidin-3-yl]-1H-pyrazole-4-carboxylate (PubChem CID 126841644) has the molecular formula C16H25N7O2 and a molecular weight of 347.42 g/mol. Its IUPAC name is ethyl 5-[1-[(1-tert-butyltetrazol-5-yl)methyl]pyrrolidin-3-yl]-1H-pyrazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 5-[1-[(1-tert-butyltetrazol-5-yl)methyl]pyrrolidin-3-yl]-1H-pyrazole-4-carboxylate
PubChem CID126841644
Molecular FormulaC16H25N7O2
Molecular Weight347.42 g/mol
Exact Mass347.21
IUPAC Nameethyl 5-[1-[(1-tert-butyltetrazol-5-yl)methyl]pyrrolidin-3-yl]-1H-pyrazole-4-carboxylate
SMILESCCOC(=O)c1cn[nH]c1C1CCN(Cc2nnnn2C(C)(C)C)C1
InChIInChI=1S/C16H25N7O2/c1-5-25-15(24)12-8-17-19-14(12)11-6-7-22(9-11)10-13-18-20-21-23(13)16(2,3)4/h8,11H,5-7,9-10H2,1-4H3,(H,17,19)
InChIKeyQJXCTUXJPBPGDE-UHFFFAOYSA-N
XLogP1.32
TPSA101.82 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.42
LogP ≤ 51.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze ethyl 5-[1-[(1-tert-butyltetrazol-5-yl)methyl]pyrrolidin-3-yl]-1H-pyrazole-4-carboxylate with MolForge

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Related Compounds

ethyl 5-(3-methylcyclobutyl)-1H-pyrazole-4-carboxylate
CID 119055009
ethyl 5-[1-(1-methylpyrrole-2-carbonyl)pyrrolidin-3-yl]-1H-pyrazole-4-carboxylate
CID 126831834
5-[1-[(2-chlorophenyl)methyl]pyrrolidin-3-yl]-N,N-dimethyl-1H-pyrazole-4-carboxamide
CID 110259464
1-[(1-tert-butyltetrazol-5-yl)methyl]-4-cyclopentylpiperazine
CID 655281
5-[(3S)-1-ethylpyrrolidin-3-yl]-4-methylsulfonyl-1H-pyrazole
CID 124641326
1-[(1-tert-butyltetrazol-5-yl)methyl]-4-cyclohexylpiperazine
CID 3408909
N-[1-[(1-tert-butyltetrazol-5-yl)methyl]piperidin-4-yl]-2-(3,4-dimethoxyphenyl)acetamide
CID 652756
4-ethoxycarbonyl-1H-pyrazole-5-carboxylic acid
CID 19599802
(3S)-3-methyl-1-[[1-(2-methylbutan-2-yl)tetrazol-5-yl]methyl]piperidine
CID 1432437
[3-(4-amino-1H-pyrazol-5-yl)pyrrolidin-1-yl]-(1-tert-butyl-5-methylpyrazol-3-yl)methanone
CID 154768094
ethyl 4-[[(1S,5S)-8-[(1-tert-butyltetrazol-5-yl)methyl]-8-azabicyclo[3.2.1]octan-3-yl]carbamoylamino]benzoate
CID 98111323
ethyl 5-(1-hydroxy-1-sulfanylethyl)-1H-pyrazole-4-carboxylate
CID 145046879

Frequently Asked Questions

What is the IUPAC name of ethyl 5-[1-[(1-tert-butyltetrazol-5-yl)methyl]pyrrolidin-3-yl]-1H-pyrazole-4-carboxylate?
The IUPAC name of ethyl 5-[1-[(1-tert-butyltetrazol-5-yl)methyl]pyrrolidin-3-yl]-1H-pyrazole-4-carboxylate (CID 126841644) is ethyl 5-[1-[(1-tert-butyltetrazol-5-yl)methyl]pyrrolidin-3-yl]-1H-pyrazole-4-carboxylate.
What is the SMILES notation for ethyl 5-[1-[(1-tert-butyltetrazol-5-yl)methyl]pyrrolidin-3-yl]-1H-pyrazole-4-carboxylate?
The canonical SMILES for ethyl 5-[1-[(1-tert-butyltetrazol-5-yl)methyl]pyrrolidin-3-yl]-1H-pyrazole-4-carboxylate is CCOC(=O)c1cn[nH]c1C1CCN(Cc2nnnn2C(C)(C)C)C1.
What is the InChIKey of ethyl 5-[1-[(1-tert-butyltetrazol-5-yl)methyl]pyrrolidin-3-yl]-1H-pyrazole-4-carboxylate?
The InChIKey is QJXCTUXJPBPGDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25N7O2/c1-5-25-15(24)12-8-17-19-14(12)11-6-7-22(9-11)10-13-18-20-21-23(13)16(2,3)4/h8,11H,5-7,9-10H2,1-4H3,(H,17,19).
What are the key properties of ethyl 5-[1-[(1-tert-butyltetrazol-5-yl)methyl]pyrrolidin-3-yl]-1H-pyrazole-4-carboxylate?
ethyl 5-[1-[(1-tert-butyltetrazol-5-yl)methyl]pyrrolidin-3-yl]-1H-pyrazole-4-carboxylate has a molecular weight of 347.42 g/mol, XLogP of 1.32, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[1-[(1-tert-butyltetrazol-5-yl)methyl]pyrrolidin-3-yl]-1H-pyrazole-4-carboxylate is sourced from PubChem (CID 126841644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).