3-(4-bromophenyl)-N-[1-(1-phenyltetrazol-5-yl)ethyl]-1H-pyrazole-5-carboxamide

C19H16BrN7O — CID 86958990

IUPAC3-(4-bromophenyl)-N-[1-(1-phenyltetrazol-5-yl)ethyl]-1H-pyrazole-5-carboxamide
SMILESCC(NC(=O)c1cc(-c2ccc(Br)cc2)n[nH]1)c1nnnn1-c1ccccc1
InChIInChI=1S/C19H16BrN7O/c1-12(18-24-25-26-27(18)15-5-3-2-4-6-15)21-19(28)17-11-16(22-23-17)13-7-9-14(20)10-8-13/h2-12H,1H3,(H,21,28)(H,22,23)
InChIKeySCNVDKOYJQUCMH-UHFFFAOYSA-N
MW438.29 g/mol
LogP3.31
Rot. Bonds5

About 3-(4-bromophenyl)-N-[1-(1-phenyltetrazol-5-yl)ethyl]-1H-pyrazole-5-carboxamide

3-(4-bromophenyl)-N-[1-(1-phenyltetrazol-5-yl)ethyl]-1H-pyrazole-5-carboxamide (PubChem CID 86958990) has the molecular formula C19H16BrN7O and a molecular weight of 438.29 g/mol. Its IUPAC name is 3-(4-bromophenyl)-N-[1-(1-phenyltetrazol-5-yl)ethyl]-1H-pyrazole-5-carboxamide.

Molecular Properties

Compound Name3-(4-bromophenyl)-N-[1-(1-phenyltetrazol-5-yl)ethyl]-1H-pyrazole-5-carboxamide
PubChem CID86958990
Molecular FormulaC19H16BrN7O
Molecular Weight438.29 g/mol
Exact Mass437.06
IUPAC Name3-(4-bromophenyl)-N-[1-(1-phenyltetrazol-5-yl)ethyl]-1H-pyrazole-5-carboxamide
SMILESCC(NC(=O)c1cc(-c2ccc(Br)cc2)n[nH]1)c1nnnn1-c1ccccc1
InChIInChI=1S/C19H16BrN7O/c1-12(18-24-25-26-27(18)15-5-3-2-4-6-15)21-19(28)17-11-16(22-23-17)13-7-9-14(20)10-8-13/h2-12H,1H3,(H,21,28)(H,22,23)
InChIKeySCNVDKOYJQUCMH-UHFFFAOYSA-N
XLogP3.31
TPSA101.38 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.29
LogP ≤ 53.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-(4-bromophenyl)-N-[1-(1-phenyltetrazol-5-yl)ethyl]-1H-pyrazole-5-carboxamide?
The IUPAC name of 3-(4-bromophenyl)-N-[1-(1-phenyltetrazol-5-yl)ethyl]-1H-pyrazole-5-carboxamide (CID 86958990) is 3-(4-bromophenyl)-N-[1-(1-phenyltetrazol-5-yl)ethyl]-1H-pyrazole-5-carboxamide.
What is the SMILES notation for 3-(4-bromophenyl)-N-[1-(1-phenyltetrazol-5-yl)ethyl]-1H-pyrazole-5-carboxamide?
The canonical SMILES for 3-(4-bromophenyl)-N-[1-(1-phenyltetrazol-5-yl)ethyl]-1H-pyrazole-5-carboxamide is CC(NC(=O)c1cc(-c2ccc(Br)cc2)n[nH]1)c1nnnn1-c1ccccc1.
What is the InChIKey of 3-(4-bromophenyl)-N-[1-(1-phenyltetrazol-5-yl)ethyl]-1H-pyrazole-5-carboxamide?
The InChIKey is SCNVDKOYJQUCMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16BrN7O/c1-12(18-24-25-26-27(18)15-5-3-2-4-6-15)21-19(28)17-11-16(22-23-17)13-7-9-14(20)10-8-13/h2-12H,1H3,(H,21,28)(H,22,23).
What are the key properties of 3-(4-bromophenyl)-N-[1-(1-phenyltetrazol-5-yl)ethyl]-1H-pyrazole-5-carboxamide?
3-(4-bromophenyl)-N-[1-(1-phenyltetrazol-5-yl)ethyl]-1H-pyrazole-5-carboxamide has a molecular weight of 438.29 g/mol, XLogP of 3.31, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-bromophenyl)-N-[1-(1-phenyltetrazol-5-yl)ethyl]-1H-pyrazole-5-carboxamide is sourced from PubChem (CID 86958990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).