3-amino-N-[2-(3-chlorophenoxy)ethyl]-1-[[4-[(5-fluoro-2-oxo-1-pyridinyl)methyl]phenyl]methyl]pyrazole-4-carboxamide

C25H23ClFN5O3 — CID 121364592

IUPAC3-amino-N-[2-(3-chlorophenoxy)ethyl]-1-[[4-[(5-fluoro-2-oxo-1-pyridinyl)methyl]phenyl]methyl]pyrazole-4-carboxamide
SMILESNc1nn(Cc2ccc(Cn3cc(F)ccc3=O)cc2)cc1C(=O)NCCOc1cccc(Cl)c1
InChIInChI=1S/C25H23ClFN5O3/c26-19-2-1-3-21(12-19)35-11-10-29-25(34)22-16-32(30-24(22)28)14-18-6-4-17(5-7-18)13-31-15-20(27)8-9-23(31)33/h1-9,12,15-16H,10-11,13-14H2,(H2,28,30)(H,29,34)
InChIKeyKZWKGQOVLZMLEU-UHFFFAOYSA-N
MW495.94 g/mol
LogP3.32
Rot. Bonds9

About 3-amino-N-[2-(3-chlorophenoxy)ethyl]-1-[[4-[(5-fluoro-2-oxo-1-pyridinyl)methyl]phenyl]methyl]pyrazole-4-carboxamide

3-amino-N-[2-(3-chlorophenoxy)ethyl]-1-[[4-[(5-fluoro-2-oxo-1-pyridinyl)methyl]phenyl]methyl]pyrazole-4-carboxamide (PubChem CID 121364592) has the molecular formula C25H23ClFN5O3 and a molecular weight of 495.94 g/mol. Its IUPAC name is 3-amino-N-[2-(3-chlorophenoxy)ethyl]-1-[[4-[(5-fluoro-2-oxo-1-pyridinyl)methyl]phenyl]methyl]pyrazole-4-carboxamide.

Molecular Properties

Compound Name3-amino-N-[2-(3-chlorophenoxy)ethyl]-1-[[4-[(5-fluoro-2-oxo-1-pyridinyl)methyl]phenyl]methyl]pyrazole-4-carboxamide
PubChem CID121364592
Molecular FormulaC25H23ClFN5O3
Molecular Weight495.94 g/mol
Exact Mass495.15
IUPAC Name3-amino-N-[2-(3-chlorophenoxy)ethyl]-1-[[4-[(5-fluoro-2-oxo-1-pyridinyl)methyl]phenyl]methyl]pyrazole-4-carboxamide
SMILESNc1nn(Cc2ccc(Cn3cc(F)ccc3=O)cc2)cc1C(=O)NCCOc1cccc(Cl)c1
InChIInChI=1S/C25H23ClFN5O3/c26-19-2-1-3-21(12-19)35-11-10-29-25(34)22-16-32(30-24(22)28)14-18-6-4-17(5-7-18)13-31-15-20(27)8-9-23(31)33/h1-9,12,15-16H,10-11,13-14H2,(H2,28,30)(H,29,34)
InChIKeyKZWKGQOVLZMLEU-UHFFFAOYSA-N
XLogP3.32
TPSA104.17 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.94
LogP ≤ 53.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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 3-amino-N-[2-(3-chlorophenoxy)ethyl]-1-[[4-[(5-fluoro-2-oxo-1-pyridinyl)methyl]phenyl]methyl]pyrazole-4-carboxamide?
The IUPAC name of 3-amino-N-[2-(3-chlorophenoxy)ethyl]-1-[[4-[(5-fluoro-2-oxo-1-pyridinyl)methyl]phenyl]methyl]pyrazole-4-carboxamide (CID 121364592) is 3-amino-N-[2-(3-chlorophenoxy)ethyl]-1-[[4-[(5-fluoro-2-oxo-1-pyridinyl)methyl]phenyl]methyl]pyrazole-4-carboxamide.
What is the SMILES notation for 3-amino-N-[2-(3-chlorophenoxy)ethyl]-1-[[4-[(5-fluoro-2-oxo-1-pyridinyl)methyl]phenyl]methyl]pyrazole-4-carboxamide?
The canonical SMILES for 3-amino-N-[2-(3-chlorophenoxy)ethyl]-1-[[4-[(5-fluoro-2-oxo-1-pyridinyl)methyl]phenyl]methyl]pyrazole-4-carboxamide is Nc1nn(Cc2ccc(Cn3cc(F)ccc3=O)cc2)cc1C(=O)NCCOc1cccc(Cl)c1.
What is the InChIKey of 3-amino-N-[2-(3-chlorophenoxy)ethyl]-1-[[4-[(5-fluoro-2-oxo-1-pyridinyl)methyl]phenyl]methyl]pyrazole-4-carboxamide?
The InChIKey is KZWKGQOVLZMLEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23ClFN5O3/c26-19-2-1-3-21(12-19)35-11-10-29-25(34)22-16-32(30-24(22)28)14-18-6-4-17(5-7-18)13-31-15-20(27)8-9-23(31)33/h1-9,12,15-16H,10-11,13-14H2,(H2,28,30)(H,29,34).
What are the key properties of 3-amino-N-[2-(3-chlorophenoxy)ethyl]-1-[[4-[(5-fluoro-2-oxo-1-pyridinyl)methyl]phenyl]methyl]pyrazole-4-carboxamide?
3-amino-N-[2-(3-chlorophenoxy)ethyl]-1-[[4-[(5-fluoro-2-oxo-1-pyridinyl)methyl]phenyl]methyl]pyrazole-4-carboxamide has a molecular weight of 495.94 g/mol, XLogP of 3.32, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-N-[2-(3-chlorophenoxy)ethyl]-1-[[4-[(5-fluoro-2-oxo-1-pyridinyl)methyl]phenyl]methyl]pyrazole-4-carboxamide is sourced from PubChem (CID 121364592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).