4-[(2-chlorophenoxy)methyl]-N-[1-(3-pyrrol-1-ylpropyl)pyrazol-4-yl]pyridine-2-carboxamide

C23H22ClN5O2 — CID 69075285

IUPAC4-[(2-chlorophenoxy)methyl]-N-[1-(3-pyrrol-1-ylpropyl)pyrazol-4-yl]pyridine-2-carboxamide
SMILESO=C(Nc1cnn(CCCn2cccc2)c1)c1cc(COc2ccccc2Cl)ccn1
InChIInChI=1S/C23H22ClN5O2/c24-20-6-1-2-7-22(20)31-17-18-8-9-25-21(14-18)23(30)27-19-15-26-29(16-19)13-5-12-28-10-3-4-11-28/h1-4,6-11,14-16H,5,12-13,17H2,(H,27,30)
InChIKeyJGQJJSIZXHBBAS-UHFFFAOYSA-N
MW435.92 g/mol
LogP4.65
Rot. Bonds9

About 4-[(2-chlorophenoxy)methyl]-N-[1-(3-pyrrol-1-ylpropyl)pyrazol-4-yl]pyridine-2-carboxamide

4-[(2-chlorophenoxy)methyl]-N-[1-(3-pyrrol-1-ylpropyl)pyrazol-4-yl]pyridine-2-carboxamide (PubChem CID 69075285) has the molecular formula C23H22ClN5O2 and a molecular weight of 435.92 g/mol. Its IUPAC name is 4-[(2-chlorophenoxy)methyl]-N-[1-(3-pyrrol-1-ylpropyl)pyrazol-4-yl]pyridine-2-carboxamide.

Molecular Properties

Compound Name4-[(2-chlorophenoxy)methyl]-N-[1-(3-pyrrol-1-ylpropyl)pyrazol-4-yl]pyridine-2-carboxamide
PubChem CID69075285
Molecular FormulaC23H22ClN5O2
Molecular Weight435.92 g/mol
Exact Mass435.15
IUPAC Name4-[(2-chlorophenoxy)methyl]-N-[1-(3-pyrrol-1-ylpropyl)pyrazol-4-yl]pyridine-2-carboxamide
SMILESO=C(Nc1cnn(CCCn2cccc2)c1)c1cc(COc2ccccc2Cl)ccn1
InChIInChI=1S/C23H22ClN5O2/c24-20-6-1-2-7-22(20)31-17-18-8-9-25-21(14-18)23(30)27-19-15-26-29(16-19)13-5-12-28-10-3-4-11-28/h1-4,6-11,14-16H,5,12-13,17H2,(H,27,30)
InChIKeyJGQJJSIZXHBBAS-UHFFFAOYSA-N
XLogP4.65
TPSA73.97 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.92
LogP ≤ 54.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[(2-chlorophenoxy)methyl]-N-[1-(3-pyrrol-1-ylpropyl)pyrazol-4-yl]pyridine-2-carboxamide?
The IUPAC name of 4-[(2-chlorophenoxy)methyl]-N-[1-(3-pyrrol-1-ylpropyl)pyrazol-4-yl]pyridine-2-carboxamide (CID 69075285) is 4-[(2-chlorophenoxy)methyl]-N-[1-(3-pyrrol-1-ylpropyl)pyrazol-4-yl]pyridine-2-carboxamide.
What is the SMILES notation for 4-[(2-chlorophenoxy)methyl]-N-[1-(3-pyrrol-1-ylpropyl)pyrazol-4-yl]pyridine-2-carboxamide?
The canonical SMILES for 4-[(2-chlorophenoxy)methyl]-N-[1-(3-pyrrol-1-ylpropyl)pyrazol-4-yl]pyridine-2-carboxamide is O=C(Nc1cnn(CCCn2cccc2)c1)c1cc(COc2ccccc2Cl)ccn1.
What is the InChIKey of 4-[(2-chlorophenoxy)methyl]-N-[1-(3-pyrrol-1-ylpropyl)pyrazol-4-yl]pyridine-2-carboxamide?
The InChIKey is JGQJJSIZXHBBAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22ClN5O2/c24-20-6-1-2-7-22(20)31-17-18-8-9-25-21(14-18)23(30)27-19-15-26-29(16-19)13-5-12-28-10-3-4-11-28/h1-4,6-11,14-16H,5,12-13,17H2,(H,27,30).
What are the key properties of 4-[(2-chlorophenoxy)methyl]-N-[1-(3-pyrrol-1-ylpropyl)pyrazol-4-yl]pyridine-2-carboxamide?
4-[(2-chlorophenoxy)methyl]-N-[1-(3-pyrrol-1-ylpropyl)pyrazol-4-yl]pyridine-2-carboxamide has a molecular weight of 435.92 g/mol, XLogP of 4.65, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-chlorophenoxy)methyl]-N-[1-(3-pyrrol-1-ylpropyl)pyrazol-4-yl]pyridine-2-carboxamide is sourced from PubChem (CID 69075285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).