4-[6-(aminomethyl)-3-pyridinyl]-1-[2-(3-chlorophenyl)-5-methylpyrazol-3-yl]pentan-3-one

C21H23ClN4O — CID 159727919

IUPAC4-[6-(aminomethyl)-3-pyridinyl]-1-[2-(3-chlorophenyl)-5-methylpyrazol-3-yl]pentan-3-one
SMILESCc1cc(CCC(=O)C(C)c2ccc(CN)nc2)n(-c2cccc(Cl)c2)n1
InChIInChI=1S/C21H23ClN4O/c1-14-10-20(26(25-14)19-5-3-4-17(22)11-19)8-9-21(27)15(2)16-6-7-18(12-23)24-13-16/h3-7,10-11,13,15H,8-9,12,23H2,1-2H3
InChIKeyUSNMIVSPEQOADM-UHFFFAOYSA-N
MW382.90 g/mol
LogP3.99
Rot. Bonds7

About 4-[6-(aminomethyl)-3-pyridinyl]-1-[2-(3-chlorophenyl)-5-methylpyrazol-3-yl]pentan-3-one

4-[6-(aminomethyl)-3-pyridinyl]-1-[2-(3-chlorophenyl)-5-methylpyrazol-3-yl]pentan-3-one (PubChem CID 159727919) has the molecular formula C21H23ClN4O and a molecular weight of 382.90 g/mol. Its IUPAC name is 4-[6-(aminomethyl)-3-pyridinyl]-1-[2-(3-chlorophenyl)-5-methylpyrazol-3-yl]pentan-3-one.

Molecular Properties

Compound Name4-[6-(aminomethyl)-3-pyridinyl]-1-[2-(3-chlorophenyl)-5-methylpyrazol-3-yl]pentan-3-one
PubChem CID159727919
Molecular FormulaC21H23ClN4O
Molecular Weight382.90 g/mol
Exact Mass382.16
IUPAC Name4-[6-(aminomethyl)-3-pyridinyl]-1-[2-(3-chlorophenyl)-5-methylpyrazol-3-yl]pentan-3-one
SMILESCc1cc(CCC(=O)C(C)c2ccc(CN)nc2)n(-c2cccc(Cl)c2)n1
InChIInChI=1S/C21H23ClN4O/c1-14-10-20(26(25-14)19-5-3-4-17(22)11-19)8-9-21(27)15(2)16-6-7-18(12-23)24-13-16/h3-7,10-11,13,15H,8-9,12,23H2,1-2H3
InChIKeyUSNMIVSPEQOADM-UHFFFAOYSA-N
XLogP3.99
TPSA73.80 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.90
LogP ≤ 53.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[6-(aminomethyl)-3-pyridinyl]-1-[2-(3-chlorophenyl)-5-methylpyrazol-3-yl]pentan-3-one?
The IUPAC name of 4-[6-(aminomethyl)-3-pyridinyl]-1-[2-(3-chlorophenyl)-5-methylpyrazol-3-yl]pentan-3-one (CID 159727919) is 4-[6-(aminomethyl)-3-pyridinyl]-1-[2-(3-chlorophenyl)-5-methylpyrazol-3-yl]pentan-3-one.
What is the SMILES notation for 4-[6-(aminomethyl)-3-pyridinyl]-1-[2-(3-chlorophenyl)-5-methylpyrazol-3-yl]pentan-3-one?
The canonical SMILES for 4-[6-(aminomethyl)-3-pyridinyl]-1-[2-(3-chlorophenyl)-5-methylpyrazol-3-yl]pentan-3-one is Cc1cc(CCC(=O)C(C)c2ccc(CN)nc2)n(-c2cccc(Cl)c2)n1.
What is the InChIKey of 4-[6-(aminomethyl)-3-pyridinyl]-1-[2-(3-chlorophenyl)-5-methylpyrazol-3-yl]pentan-3-one?
The InChIKey is USNMIVSPEQOADM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23ClN4O/c1-14-10-20(26(25-14)19-5-3-4-17(22)11-19)8-9-21(27)15(2)16-6-7-18(12-23)24-13-16/h3-7,10-11,13,15H,8-9,12,23H2,1-2H3.
What are the key properties of 4-[6-(aminomethyl)-3-pyridinyl]-1-[2-(3-chlorophenyl)-5-methylpyrazol-3-yl]pentan-3-one?
4-[6-(aminomethyl)-3-pyridinyl]-1-[2-(3-chlorophenyl)-5-methylpyrazol-3-yl]pentan-3-one has a molecular weight of 382.90 g/mol, XLogP of 3.99, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-(aminomethyl)-3-pyridinyl]-1-[2-(3-chlorophenyl)-5-methylpyrazol-3-yl]pentan-3-one is sourced from PubChem (CID 159727919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).