[3-(4-methylphenyl)-5-(5-propan-2-yltetrazol-1-yl)phenyl] N-[(2-ethylpyrazol-3-yl)methyl]carbamate

C24H27N7O2 — CID 122635622

IUPAC[3-(4-methylphenyl)-5-(5-propan-2-yltetrazol-1-yl)phenyl] N-[(2-ethylpyrazol-3-yl)methyl]carbamate
SMILESCCn1nccc1CNC(=O)Oc1cc(-c2ccc(C)cc2)cc(-n2nnnc2C(C)C)c1
InChIInChI=1S/C24H27N7O2/c1-5-30-20(10-11-26-30)15-25-24(32)33-22-13-19(18-8-6-17(4)7-9-18)12-21(14-22)31-23(16(2)3)27-28-29-31/h6-14,16H,5,15H2,1-4H3,(H,25,32)
InChIKeyATGXEBUOXUJEAN-UHFFFAOYSA-N
MW445.53 g/mol
LogP4.27
Rot. Bonds7

About [3-(4-methylphenyl)-5-(5-propan-2-yltetrazol-1-yl)phenyl] N-[(2-ethylpyrazol-3-yl)methyl]carbamate

[3-(4-methylphenyl)-5-(5-propan-2-yltetrazol-1-yl)phenyl] N-[(2-ethylpyrazol-3-yl)methyl]carbamate (PubChem CID 122635622) has the molecular formula C24H27N7O2 and a molecular weight of 445.53 g/mol. Its IUPAC name is [3-(4-methylphenyl)-5-(5-propan-2-yltetrazol-1-yl)phenyl] N-[(2-ethylpyrazol-3-yl)methyl]carbamate.

Molecular Properties

Compound Name[3-(4-methylphenyl)-5-(5-propan-2-yltetrazol-1-yl)phenyl] N-[(2-ethylpyrazol-3-yl)methyl]carbamate
PubChem CID122635622
Molecular FormulaC24H27N7O2
Molecular Weight445.53 g/mol
Exact Mass445.22
IUPAC Name[3-(4-methylphenyl)-5-(5-propan-2-yltetrazol-1-yl)phenyl] N-[(2-ethylpyrazol-3-yl)methyl]carbamate
SMILESCCn1nccc1CNC(=O)Oc1cc(-c2ccc(C)cc2)cc(-n2nnnc2C(C)C)c1
InChIInChI=1S/C24H27N7O2/c1-5-30-20(10-11-26-30)15-25-24(32)33-22-13-19(18-8-6-17(4)7-9-18)12-21(14-22)31-23(16(2)3)27-28-29-31/h6-14,16H,5,15H2,1-4H3,(H,25,32)
InChIKeyATGXEBUOXUJEAN-UHFFFAOYSA-N
XLogP4.27
TPSA99.75 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.53
LogP ≤ 54.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of [3-(4-methylphenyl)-5-(5-propan-2-yltetrazol-1-yl)phenyl] N-[(2-ethylpyrazol-3-yl)methyl]carbamate?
The IUPAC name of [3-(4-methylphenyl)-5-(5-propan-2-yltetrazol-1-yl)phenyl] N-[(2-ethylpyrazol-3-yl)methyl]carbamate (CID 122635622) is [3-(4-methylphenyl)-5-(5-propan-2-yltetrazol-1-yl)phenyl] N-[(2-ethylpyrazol-3-yl)methyl]carbamate.
What is the SMILES notation for [3-(4-methylphenyl)-5-(5-propan-2-yltetrazol-1-yl)phenyl] N-[(2-ethylpyrazol-3-yl)methyl]carbamate?
The canonical SMILES for [3-(4-methylphenyl)-5-(5-propan-2-yltetrazol-1-yl)phenyl] N-[(2-ethylpyrazol-3-yl)methyl]carbamate is CCn1nccc1CNC(=O)Oc1cc(-c2ccc(C)cc2)cc(-n2nnnc2C(C)C)c1.
What is the InChIKey of [3-(4-methylphenyl)-5-(5-propan-2-yltetrazol-1-yl)phenyl] N-[(2-ethylpyrazol-3-yl)methyl]carbamate?
The InChIKey is ATGXEBUOXUJEAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27N7O2/c1-5-30-20(10-11-26-30)15-25-24(32)33-22-13-19(18-8-6-17(4)7-9-18)12-21(14-22)31-23(16(2)3)27-28-29-31/h6-14,16H,5,15H2,1-4H3,(H,25,32).
What are the key properties of [3-(4-methylphenyl)-5-(5-propan-2-yltetrazol-1-yl)phenyl] N-[(2-ethylpyrazol-3-yl)methyl]carbamate?
[3-(4-methylphenyl)-5-(5-propan-2-yltetrazol-1-yl)phenyl] N-[(2-ethylpyrazol-3-yl)methyl]carbamate has a molecular weight of 445.53 g/mol, XLogP of 4.27, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(4-methylphenyl)-5-(5-propan-2-yltetrazol-1-yl)phenyl] N-[(2-ethylpyrazol-3-yl)methyl]carbamate is sourced from PubChem (CID 122635622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).