N-[(6-chloro-3-pyridinyl)methyl]-3-[5-(3-fluorophenyl)-1-(4-methoxyphenyl)pyrazol-3-yl]propanamide

C25H22ClFN4O2 — CID 56603288

IUPACN-[(6-chloro-3-pyridinyl)methyl]-3-[5-(3-fluorophenyl)-1-(4-methoxyphenyl)pyrazol-3-yl]propanamide
SMILESCOc1ccc(-n2nc(CCC(=O)NCc3ccc(Cl)nc3)cc2-c2cccc(F)c2)cc1
InChIInChI=1S/C25H22ClFN4O2/c1-33-22-9-7-21(8-10-22)31-23(18-3-2-4-19(27)13-18)14-20(30-31)6-12-25(32)29-16-17-5-11-24(26)28-15-17/h2-5,7-11,13-15H,6,12,16H2,1H3,(H,29,32)
InChIKeyRMMIJHAVBPMSTG-UHFFFAOYSA-N
MW464.93 g/mol
LogP4.98
Rot. Bonds8

About N-[(6-chloro-3-pyridinyl)methyl]-3-[5-(3-fluorophenyl)-1-(4-methoxyphenyl)pyrazol-3-yl]propanamide

N-[(6-chloro-3-pyridinyl)methyl]-3-[5-(3-fluorophenyl)-1-(4-methoxyphenyl)pyrazol-3-yl]propanamide (PubChem CID 56603288) has the molecular formula C25H22ClFN4O2 and a molecular weight of 464.93 g/mol. Its IUPAC name is N-[(6-chloro-3-pyridinyl)methyl]-3-[5-(3-fluorophenyl)-1-(4-methoxyphenyl)pyrazol-3-yl]propanamide.

Molecular Properties

Compound NameN-[(6-chloro-3-pyridinyl)methyl]-3-[5-(3-fluorophenyl)-1-(4-methoxyphenyl)pyrazol-3-yl]propanamide
PubChem CID56603288
Molecular FormulaC25H22ClFN4O2
Molecular Weight464.93 g/mol
Exact Mass464.14
IUPAC NameN-[(6-chloro-3-pyridinyl)methyl]-3-[5-(3-fluorophenyl)-1-(4-methoxyphenyl)pyrazol-3-yl]propanamide
SMILESCOc1ccc(-n2nc(CCC(=O)NCc3ccc(Cl)nc3)cc2-c2cccc(F)c2)cc1
InChIInChI=1S/C25H22ClFN4O2/c1-33-22-9-7-21(8-10-22)31-23(18-3-2-4-19(27)13-18)14-20(30-31)6-12-25(32)29-16-17-5-11-24(26)28-15-17/h2-5,7-11,13-15H,6,12,16H2,1H3,(H,29,32)
InChIKeyRMMIJHAVBPMSTG-UHFFFAOYSA-N
XLogP4.98
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.93
LogP ≤ 54.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(6-chloro-3-pyridinyl)methyl]-3-[5-(3-fluorophenyl)-1-(4-methoxyphenyl)pyrazol-3-yl]propanamide?
The IUPAC name of N-[(6-chloro-3-pyridinyl)methyl]-3-[5-(3-fluorophenyl)-1-(4-methoxyphenyl)pyrazol-3-yl]propanamide (CID 56603288) is N-[(6-chloro-3-pyridinyl)methyl]-3-[5-(3-fluorophenyl)-1-(4-methoxyphenyl)pyrazol-3-yl]propanamide.
What is the SMILES notation for N-[(6-chloro-3-pyridinyl)methyl]-3-[5-(3-fluorophenyl)-1-(4-methoxyphenyl)pyrazol-3-yl]propanamide?
The canonical SMILES for N-[(6-chloro-3-pyridinyl)methyl]-3-[5-(3-fluorophenyl)-1-(4-methoxyphenyl)pyrazol-3-yl]propanamide is COc1ccc(-n2nc(CCC(=O)NCc3ccc(Cl)nc3)cc2-c2cccc(F)c2)cc1.
What is the InChIKey of N-[(6-chloro-3-pyridinyl)methyl]-3-[5-(3-fluorophenyl)-1-(4-methoxyphenyl)pyrazol-3-yl]propanamide?
The InChIKey is RMMIJHAVBPMSTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22ClFN4O2/c1-33-22-9-7-21(8-10-22)31-23(18-3-2-4-19(27)13-18)14-20(30-31)6-12-25(32)29-16-17-5-11-24(26)28-15-17/h2-5,7-11,13-15H,6,12,16H2,1H3,(H,29,32).
What are the key properties of N-[(6-chloro-3-pyridinyl)methyl]-3-[5-(3-fluorophenyl)-1-(4-methoxyphenyl)pyrazol-3-yl]propanamide?
N-[(6-chloro-3-pyridinyl)methyl]-3-[5-(3-fluorophenyl)-1-(4-methoxyphenyl)pyrazol-3-yl]propanamide has a molecular weight of 464.93 g/mol, XLogP of 4.98, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(6-chloro-3-pyridinyl)methyl]-3-[5-(3-fluorophenyl)-1-(4-methoxyphenyl)pyrazol-3-yl]propanamide is sourced from PubChem (CID 56603288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).