[3-(4-chlorophenyl)-5-(5-methyltetrazol-1-yl)phenyl] N-(1-pyrazin-2-ylethyl)carbamate

C21H18ClN7O2 — CID 122635742

IUPAC[3-(4-chlorophenyl)-5-(5-methyltetrazol-1-yl)phenyl] N-(1-pyrazin-2-ylethyl)carbamate
SMILESCc1nnnn1-c1cc(OC(=O)NC(C)c2cnccn2)cc(-c2ccc(Cl)cc2)c1
InChIInChI=1S/C21H18ClN7O2/c1-13(20-12-23-7-8-24-20)25-21(30)31-19-10-16(15-3-5-17(22)6-4-15)9-18(11-19)29-14(2)26-27-28-29/h3-13H,1-2H3,(H,25,30)
InChIKeyUMECALNYTMUCRA-UHFFFAOYSA-N
MW435.88 g/mol
LogP3.93
Rot. Bonds5

About [3-(4-chlorophenyl)-5-(5-methyltetrazol-1-yl)phenyl] N-(1-pyrazin-2-ylethyl)carbamate

[3-(4-chlorophenyl)-5-(5-methyltetrazol-1-yl)phenyl] N-(1-pyrazin-2-ylethyl)carbamate (PubChem CID 122635742) has the molecular formula C21H18ClN7O2 and a molecular weight of 435.88 g/mol. Its IUPAC name is [3-(4-chlorophenyl)-5-(5-methyltetrazol-1-yl)phenyl] N-(1-pyrazin-2-ylethyl)carbamate.

Molecular Properties

Compound Name[3-(4-chlorophenyl)-5-(5-methyltetrazol-1-yl)phenyl] N-(1-pyrazin-2-ylethyl)carbamate
PubChem CID122635742
Molecular FormulaC21H18ClN7O2
Molecular Weight435.88 g/mol
Exact Mass435.12
IUPAC Name[3-(4-chlorophenyl)-5-(5-methyltetrazol-1-yl)phenyl] N-(1-pyrazin-2-ylethyl)carbamate
SMILESCc1nnnn1-c1cc(OC(=O)NC(C)c2cnccn2)cc(-c2ccc(Cl)cc2)c1
InChIInChI=1S/C21H18ClN7O2/c1-13(20-12-23-7-8-24-20)25-21(30)31-19-10-16(15-3-5-17(22)6-4-15)9-18(11-19)29-14(2)26-27-28-29/h3-13H,1-2H3,(H,25,30)
InChIKeyUMECALNYTMUCRA-UHFFFAOYSA-N
XLogP3.93
TPSA107.71 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.88
LogP ≤ 53.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

[3-(2-chloro-4-fluorophenyl)-5-(5-methyltetrazol-1-yl)phenyl] N-(1-pyrazin-2-ylethyl)carbamate
CID 122635637
[3-(5-ethyltetrazol-1-yl)-5-(4-methylphenyl)phenyl] N-(1-pyridazin-3-ylethyl)carbamate
CID 122635642
5-(4-chlorophenyl)-3-N-(1-pyrazin-2-ylethyl)benzene-1,3-dicarboxamide
CID 68779214
[3-(4-methylphenyl)-5-(5-propan-2-yltetrazol-1-yl)phenyl] N-[1-(1H-pyrazol-5-yl)ethyl]carbamate
CID 122635698
[3-(4-methylphenyl)-5-(5-propan-2-yltetrazol-1-yl)phenyl] N-[(3S)-3-hydroxybutan-2-yl]carbamate
CID 122505843
[3-(2-fluoro-4-methylphenyl)-5-(5-propyltetrazol-1-yl)phenyl] N-(1-pyridin-2-ylethyl)carbamate
CID 122635710
[3-(5-ethyltetrazol-1-yl)-5-(4-methylphenyl)phenyl] N-[1-(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)ethyl]carbamate
CID 122505851
[3-(4-methylphenyl)-5-(5-propan-2-yltetrazol-1-yl)phenyl] N-(1,3-thiazol-2-ylmethyl)carbamate
CID 122635615
[3-[5-(methoxymethyl)tetrazol-1-yl]-5-(4-methylphenyl)phenyl] N-(1-methoxypropan-2-yl)carbamate
CID 122505841
[3-(5-ethyltetrazol-1-yl)-5-(4-methylphenyl)phenyl] N-[(2R)-1-methoxypropan-2-yl]carbamate
CID 122505838
[3-(4-methylphenyl)-5-(5-propyltetrazol-1-yl)phenyl] N-[(2R)-1-methoxypropan-2-yl]carbamate
CID 122505945
[3-[5-[(1S)-1-methoxyethyl]tetrazol-1-yl]-5-(4-methylphenyl)phenyl] N-[(5-methylpyrazin-2-yl)methyl]carbamate
CID 122635629

Frequently Asked Questions

What is the IUPAC name of [3-(4-chlorophenyl)-5-(5-methyltetrazol-1-yl)phenyl] N-(1-pyrazin-2-ylethyl)carbamate?
The IUPAC name of [3-(4-chlorophenyl)-5-(5-methyltetrazol-1-yl)phenyl] N-(1-pyrazin-2-ylethyl)carbamate (CID 122635742) is [3-(4-chlorophenyl)-5-(5-methyltetrazol-1-yl)phenyl] N-(1-pyrazin-2-ylethyl)carbamate.
What is the SMILES notation for [3-(4-chlorophenyl)-5-(5-methyltetrazol-1-yl)phenyl] N-(1-pyrazin-2-ylethyl)carbamate?
The canonical SMILES for [3-(4-chlorophenyl)-5-(5-methyltetrazol-1-yl)phenyl] N-(1-pyrazin-2-ylethyl)carbamate is Cc1nnnn1-c1cc(OC(=O)NC(C)c2cnccn2)cc(-c2ccc(Cl)cc2)c1.
What is the InChIKey of [3-(4-chlorophenyl)-5-(5-methyltetrazol-1-yl)phenyl] N-(1-pyrazin-2-ylethyl)carbamate?
The InChIKey is UMECALNYTMUCRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18ClN7O2/c1-13(20-12-23-7-8-24-20)25-21(30)31-19-10-16(15-3-5-17(22)6-4-15)9-18(11-19)29-14(2)26-27-28-29/h3-13H,1-2H3,(H,25,30).
What are the key properties of [3-(4-chlorophenyl)-5-(5-methyltetrazol-1-yl)phenyl] N-(1-pyrazin-2-ylethyl)carbamate?
[3-(4-chlorophenyl)-5-(5-methyltetrazol-1-yl)phenyl] N-(1-pyrazin-2-ylethyl)carbamate has a molecular weight of 435.88 g/mol, XLogP of 3.93, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(4-chlorophenyl)-5-(5-methyltetrazol-1-yl)phenyl] N-(1-pyrazin-2-ylethyl)carbamate is sourced from PubChem (CID 122635742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).