1-(2,6-dimethylphenyl)-5-[[(2S)-2-(pyrazol-1-ylmethyl)pyrrolidin-1-yl]methyl]tetrazole

C18H23N7 — CID 95351858

IUPAC1-(2,6-dimethylphenyl)-5-[[(2S)-2-(pyrazol-1-ylmethyl)pyrrolidin-1-yl]methyl]tetrazole
SMILESCc1cccc(C)c1-n1nnnc1CN1CCC[C@H]1Cn1cccn1
InChIInChI=1S/C18H23N7/c1-14-6-3-7-15(2)18(14)25-17(20-21-22-25)13-23-10-4-8-16(23)12-24-11-5-9-19-24/h3,5-7,9,11,16H,4,8,10,12-13H2,1-2H3/t16-/m0/s1
InChIKeySTAIECXGTSPPOC-INIZCTEOSA-N
MW337.43 g/mol
LogP2.14
Rot. Bonds5

About 1-(2,6-dimethylphenyl)-5-[[(2S)-2-(pyrazol-1-ylmethyl)pyrrolidin-1-yl]methyl]tetrazole

1-(2,6-dimethylphenyl)-5-[[(2S)-2-(pyrazol-1-ylmethyl)pyrrolidin-1-yl]methyl]tetrazole (PubChem CID 95351858) has the molecular formula C18H23N7 and a molecular weight of 337.43 g/mol. Its IUPAC name is 1-(2,6-dimethylphenyl)-5-[[(2S)-2-(pyrazol-1-ylmethyl)pyrrolidin-1-yl]methyl]tetrazole.

Molecular Properties

Compound Name1-(2,6-dimethylphenyl)-5-[[(2S)-2-(pyrazol-1-ylmethyl)pyrrolidin-1-yl]methyl]tetrazole
PubChem CID95351858
Molecular FormulaC18H23N7
Molecular Weight337.43 g/mol
Exact Mass337.20
IUPAC Name1-(2,6-dimethylphenyl)-5-[[(2S)-2-(pyrazol-1-ylmethyl)pyrrolidin-1-yl]methyl]tetrazole
SMILESCc1cccc(C)c1-n1nnnc1CN1CCC[C@H]1Cn1cccn1
InChIInChI=1S/C18H23N7/c1-14-6-3-7-15(2)18(14)25-17(20-21-22-25)13-23-10-4-8-16(23)12-24-11-5-9-19-24/h3,5-7,9,11,16H,4,8,10,12-13H2,1-2H3/t16-/m0/s1
InChIKeySTAIECXGTSPPOC-INIZCTEOSA-N
XLogP2.14
TPSA64.66 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.43
LogP ≤ 52.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

1-phenyl-5-[3-[(2R)-2-(pyrazol-1-ylmethyl)pyrrolidin-1-yl]propyl]tetrazole
CID 95340718
1-phenyl-4-[[(2S)-2-(pyrazol-1-ylmethyl)pyrrolidin-1-yl]methyl]triazole
CID 95609459
2-methyl-5-[[(2R)-2-(pyrazol-1-ylmethyl)piperidin-1-yl]methyl]pyrazine
CID 95609229
(2S)-1-[(5-cyclopropyl-4-methyl-1,2,4-triazol-3-yl)methyl]-2-(pyrazol-1-ylmethyl)piperidine
CID 95327720
1-(2-fluoro-5-methylphenyl)-5-[[(2R)-2-(1,2,4-triazol-1-ylmethyl)pyrrolidin-1-yl]methyl]tetrazole
CID 95304972
5-[[(2S)-2-[(3,5-dimethylpyrazol-1-yl)methyl]pyrrolidin-1-yl]methyl]-1-phenyltetrazole
CID 95349117
5-[[(2R)-2-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]pyrrolidin-1-yl]methyl]-1-phenyltetrazole
CID 95293291
(2S)-1-[[1-(4-methylsulfonylphenyl)tetrazol-5-yl]methyl]-2-(triazol-1-ylmethyl)piperidine
CID 97333148
5-chloro-4-[[(2R)-2-(pyrazol-1-ylmethyl)pyrrolidin-1-yl]methyl]thiadiazole
CID 95338508
[1-(2,6-dimethylphenyl)tetrazol-5-yl]methanamine
CID 62736812
1-butyl-5-[[(2S)-2-[(4-methylpyrazol-1-yl)methyl]pyrrolidin-1-yl]methyl]tetrazole
CID 95353791
1-[[(2R)-1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)pyrrolidin-2-yl]methyl]pyrazole
CID 95308122

Frequently Asked Questions

What is the IUPAC name of 1-(2,6-dimethylphenyl)-5-[[(2S)-2-(pyrazol-1-ylmethyl)pyrrolidin-1-yl]methyl]tetrazole?
The IUPAC name of 1-(2,6-dimethylphenyl)-5-[[(2S)-2-(pyrazol-1-ylmethyl)pyrrolidin-1-yl]methyl]tetrazole (CID 95351858) is 1-(2,6-dimethylphenyl)-5-[[(2S)-2-(pyrazol-1-ylmethyl)pyrrolidin-1-yl]methyl]tetrazole.
What is the SMILES notation for 1-(2,6-dimethylphenyl)-5-[[(2S)-2-(pyrazol-1-ylmethyl)pyrrolidin-1-yl]methyl]tetrazole?
The canonical SMILES for 1-(2,6-dimethylphenyl)-5-[[(2S)-2-(pyrazol-1-ylmethyl)pyrrolidin-1-yl]methyl]tetrazole is Cc1cccc(C)c1-n1nnnc1CN1CCC[C@H]1Cn1cccn1.
What is the InChIKey of 1-(2,6-dimethylphenyl)-5-[[(2S)-2-(pyrazol-1-ylmethyl)pyrrolidin-1-yl]methyl]tetrazole?
The InChIKey is STAIECXGTSPPOC-INIZCTEOSA-N. The full InChI is InChI=1S/C18H23N7/c1-14-6-3-7-15(2)18(14)25-17(20-21-22-25)13-23-10-4-8-16(23)12-24-11-5-9-19-24/h3,5-7,9,11,16H,4,8,10,12-13H2,1-2H3/t16-/m0/s1.
What are the key properties of 1-(2,6-dimethylphenyl)-5-[[(2S)-2-(pyrazol-1-ylmethyl)pyrrolidin-1-yl]methyl]tetrazole?
1-(2,6-dimethylphenyl)-5-[[(2S)-2-(pyrazol-1-ylmethyl)pyrrolidin-1-yl]methyl]tetrazole has a molecular weight of 337.43 g/mol, XLogP of 2.14, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,6-dimethylphenyl)-5-[[(2S)-2-(pyrazol-1-ylmethyl)pyrrolidin-1-yl]methyl]tetrazole is sourced from PubChem (CID 95351858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).