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

C21H17ClFN7O2 — CID 122635637

IUPAC[3-(2-chloro-4-fluorophenyl)-5-(5-methyltetrazol-1-yl)phenyl] N-(1-pyrazin-2-ylethyl)carbamate
SMILESCc1nnnn1-c1cc(OC(=O)NC(C)c2cnccn2)cc(-c2ccc(F)cc2Cl)c1
InChIInChI=1S/C21H17ClFN7O2/c1-12(20-11-24-5-6-25-20)26-21(31)32-17-8-14(18-4-3-15(23)9-19(18)22)7-16(10-17)30-13(2)27-28-29-30/h3-12H,1-2H3,(H,26,31)
InChIKeyHDFWKFCRSRMYJJ-UHFFFAOYSA-N
MW453.87 g/mol
LogP4.07
Rot. Bonds5

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

[3-(2-chloro-4-fluorophenyl)-5-(5-methyltetrazol-1-yl)phenyl] N-(1-pyrazin-2-ylethyl)carbamate (PubChem CID 122635637) has the molecular formula C21H17ClFN7O2 and a molecular weight of 453.87 g/mol. Its IUPAC name is [3-(2-chloro-4-fluorophenyl)-5-(5-methyltetrazol-1-yl)phenyl] N-(1-pyrazin-2-ylethyl)carbamate.

Molecular Properties

Compound Name[3-(2-chloro-4-fluorophenyl)-5-(5-methyltetrazol-1-yl)phenyl] N-(1-pyrazin-2-ylethyl)carbamate
PubChem CID122635637
Molecular FormulaC21H17ClFN7O2
Molecular Weight453.87 g/mol
Exact Mass453.11
IUPAC Name[3-(2-chloro-4-fluorophenyl)-5-(5-methyltetrazol-1-yl)phenyl] N-(1-pyrazin-2-ylethyl)carbamate
SMILESCc1nnnn1-c1cc(OC(=O)NC(C)c2cnccn2)cc(-c2ccc(F)cc2Cl)c1
InChIInChI=1S/C21H17ClFN7O2/c1-12(20-11-24-5-6-25-20)26-21(31)32-17-8-14(18-4-3-15(23)9-19(18)22)7-16(10-17)30-13(2)27-28-29-30/h3-12H,1-2H3,(H,26,31)
InChIKeyHDFWKFCRSRMYJJ-UHFFFAOYSA-N
XLogP4.07
TPSA107.71 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.87
LogP ≤ 54.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of [3-(2-chloro-4-fluorophenyl)-5-(5-methyltetrazol-1-yl)phenyl] N-(1-pyrazin-2-ylethyl)carbamate?
The IUPAC name of [3-(2-chloro-4-fluorophenyl)-5-(5-methyltetrazol-1-yl)phenyl] N-(1-pyrazin-2-ylethyl)carbamate (CID 122635637) is [3-(2-chloro-4-fluorophenyl)-5-(5-methyltetrazol-1-yl)phenyl] N-(1-pyrazin-2-ylethyl)carbamate.
What is the SMILES notation for [3-(2-chloro-4-fluorophenyl)-5-(5-methyltetrazol-1-yl)phenyl] N-(1-pyrazin-2-ylethyl)carbamate?
The canonical SMILES for [3-(2-chloro-4-fluorophenyl)-5-(5-methyltetrazol-1-yl)phenyl] N-(1-pyrazin-2-ylethyl)carbamate is Cc1nnnn1-c1cc(OC(=O)NC(C)c2cnccn2)cc(-c2ccc(F)cc2Cl)c1.
What is the InChIKey of [3-(2-chloro-4-fluorophenyl)-5-(5-methyltetrazol-1-yl)phenyl] N-(1-pyrazin-2-ylethyl)carbamate?
The InChIKey is HDFWKFCRSRMYJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17ClFN7O2/c1-12(20-11-24-5-6-25-20)26-21(31)32-17-8-14(18-4-3-15(23)9-19(18)22)7-16(10-17)30-13(2)27-28-29-30/h3-12H,1-2H3,(H,26,31).
What are the key properties of [3-(2-chloro-4-fluorophenyl)-5-(5-methyltetrazol-1-yl)phenyl] N-(1-pyrazin-2-ylethyl)carbamate?
[3-(2-chloro-4-fluorophenyl)-5-(5-methyltetrazol-1-yl)phenyl] N-(1-pyrazin-2-ylethyl)carbamate has a molecular weight of 453.87 g/mol, XLogP of 4.07, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(2-chloro-4-fluorophenyl)-5-(5-methyltetrazol-1-yl)phenyl] N-(1-pyrazin-2-ylethyl)carbamate is sourced from PubChem (CID 122635637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).