N-[1-(2-phenylmethoxyethyl)pyrazol-4-yl]-5-pyridin-2-ylthiophene-2-carboxamide

C22H20N4O2S — CID 3460915

IUPACN-[1-(2-phenylmethoxyethyl)pyrazol-4-yl]-5-pyridin-2-ylthiophene-2-carboxamide
SMILESO=C(Nc1cnn(CCOCc2ccccc2)c1)c1ccc(-c2ccccn2)s1
InChIInChI=1S/C22H20N4O2S/c27-22(21-10-9-20(29-21)19-8-4-5-11-23-19)25-18-14-24-26(15-18)12-13-28-16-17-6-2-1-3-7-17/h1-11,14-15H,12-13,16H2,(H,25,27)
InChIKeyITFMEXYOTQWUPZ-UHFFFAOYSA-N
MW404.50 g/mol
LogP4.48
Rot. Bonds8

About N-[1-(2-phenylmethoxyethyl)pyrazol-4-yl]-5-pyridin-2-ylthiophene-2-carboxamide

N-[1-(2-phenylmethoxyethyl)pyrazol-4-yl]-5-pyridin-2-ylthiophene-2-carboxamide (PubChem CID 3460915) has the molecular formula C22H20N4O2S and a molecular weight of 404.50 g/mol. Its IUPAC name is N-[1-(2-phenylmethoxyethyl)pyrazol-4-yl]-5-pyridin-2-ylthiophene-2-carboxamide.

Molecular Properties

Compound NameN-[1-(2-phenylmethoxyethyl)pyrazol-4-yl]-5-pyridin-2-ylthiophene-2-carboxamide
PubChem CID3460915
Molecular FormulaC22H20N4O2S
Molecular Weight404.50 g/mol
Exact Mass404.13
IUPAC NameN-[1-(2-phenylmethoxyethyl)pyrazol-4-yl]-5-pyridin-2-ylthiophene-2-carboxamide
SMILESO=C(Nc1cnn(CCOCc2ccccc2)c1)c1ccc(-c2ccccn2)s1
InChIInChI=1S/C22H20N4O2S/c27-22(21-10-9-20(29-21)19-8-4-5-11-23-19)25-18-14-24-26(15-18)12-13-28-16-17-6-2-1-3-7-17/h1-11,14-15H,12-13,16H2,(H,25,27)
InChIKeyITFMEXYOTQWUPZ-UHFFFAOYSA-N
XLogP4.48
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.50
LogP ≤ 54.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[1-(2-phenylmethoxyethyl)pyrazol-4-yl]-5-pyridin-2-ylthiophene-2-carboxamide?
The IUPAC name of N-[1-(2-phenylmethoxyethyl)pyrazol-4-yl]-5-pyridin-2-ylthiophene-2-carboxamide (CID 3460915) is N-[1-(2-phenylmethoxyethyl)pyrazol-4-yl]-5-pyridin-2-ylthiophene-2-carboxamide.
What is the SMILES notation for N-[1-(2-phenylmethoxyethyl)pyrazol-4-yl]-5-pyridin-2-ylthiophene-2-carboxamide?
The canonical SMILES for N-[1-(2-phenylmethoxyethyl)pyrazol-4-yl]-5-pyridin-2-ylthiophene-2-carboxamide is O=C(Nc1cnn(CCOCc2ccccc2)c1)c1ccc(-c2ccccn2)s1.
What is the InChIKey of N-[1-(2-phenylmethoxyethyl)pyrazol-4-yl]-5-pyridin-2-ylthiophene-2-carboxamide?
The InChIKey is ITFMEXYOTQWUPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N4O2S/c27-22(21-10-9-20(29-21)19-8-4-5-11-23-19)25-18-14-24-26(15-18)12-13-28-16-17-6-2-1-3-7-17/h1-11,14-15H,12-13,16H2,(H,25,27).
What are the key properties of N-[1-(2-phenylmethoxyethyl)pyrazol-4-yl]-5-pyridin-2-ylthiophene-2-carboxamide?
N-[1-(2-phenylmethoxyethyl)pyrazol-4-yl]-5-pyridin-2-ylthiophene-2-carboxamide has a molecular weight of 404.50 g/mol, XLogP of 4.48, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(2-phenylmethoxyethyl)pyrazol-4-yl]-5-pyridin-2-ylthiophene-2-carboxamide is sourced from PubChem (CID 3460915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).