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

C25H24FN5O3 — CID 121365045

IUPAC3-amino-N-[(2-fluoro-3-methoxyphenyl)methyl]-1-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]pyrazole-4-carboxamide
SMILESCOc1cccc(CNC(=O)c2cn(Cc3ccc(Cn4ccccc4=O)cc3)nc2N)c1F
InChIInChI=1S/C25H24FN5O3/c1-34-21-6-4-5-19(23(21)26)13-28-25(33)20-16-31(29-24(20)27)15-18-10-8-17(9-11-18)14-30-12-3-2-7-22(30)32/h2-12,16H,13-15H2,1H3,(H2,27,29)(H,28,33)
InChIKeyHICYNMRHZGAFMT-UHFFFAOYSA-N
MW461.50 g/mol
LogP2.80
Rot. Bonds8

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

3-amino-N-[(2-fluoro-3-methoxyphenyl)methyl]-1-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]pyrazole-4-carboxamide (PubChem CID 121365045) has the molecular formula C25H24FN5O3 and a molecular weight of 461.50 g/mol. Its IUPAC name is 3-amino-N-[(2-fluoro-3-methoxyphenyl)methyl]-1-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]pyrazole-4-carboxamide.

Molecular Properties

Compound Name3-amino-N-[(2-fluoro-3-methoxyphenyl)methyl]-1-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]pyrazole-4-carboxamide
PubChem CID121365045
Molecular FormulaC25H24FN5O3
Molecular Weight461.50 g/mol
Exact Mass461.19
IUPAC Name3-amino-N-[(2-fluoro-3-methoxyphenyl)methyl]-1-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]pyrazole-4-carboxamide
SMILESCOc1cccc(CNC(=O)c2cn(Cc3ccc(Cn4ccccc4=O)cc3)nc2N)c1F
InChIInChI=1S/C25H24FN5O3/c1-34-21-6-4-5-19(23(21)26)13-28-25(33)20-16-31(29-24(20)27)15-18-10-8-17(9-11-18)14-30-12-3-2-7-22(30)32/h2-12,16H,13-15H2,1H3,(H2,27,29)(H,28,33)
InChIKeyHICYNMRHZGAFMT-UHFFFAOYSA-N
XLogP2.80
TPSA104.17 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.50
LogP ≤ 52.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-amino-N-[(2-fluoro-3-methoxyphenyl)methyl]-1-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]pyrazole-4-carboxamide?
The IUPAC name of 3-amino-N-[(2-fluoro-3-methoxyphenyl)methyl]-1-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]pyrazole-4-carboxamide (CID 121365045) is 3-amino-N-[(2-fluoro-3-methoxyphenyl)methyl]-1-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]pyrazole-4-carboxamide.
What is the SMILES notation for 3-amino-N-[(2-fluoro-3-methoxyphenyl)methyl]-1-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]pyrazole-4-carboxamide?
The canonical SMILES for 3-amino-N-[(2-fluoro-3-methoxyphenyl)methyl]-1-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]pyrazole-4-carboxamide is COc1cccc(CNC(=O)c2cn(Cc3ccc(Cn4ccccc4=O)cc3)nc2N)c1F.
What is the InChIKey of 3-amino-N-[(2-fluoro-3-methoxyphenyl)methyl]-1-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]pyrazole-4-carboxamide?
The InChIKey is HICYNMRHZGAFMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24FN5O3/c1-34-21-6-4-5-19(23(21)26)13-28-25(33)20-16-31(29-24(20)27)15-18-10-8-17(9-11-18)14-30-12-3-2-7-22(30)32/h2-12,16H,13-15H2,1H3,(H2,27,29)(H,28,33).
What are the key properties of 3-amino-N-[(2-fluoro-3-methoxyphenyl)methyl]-1-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]pyrazole-4-carboxamide?
3-amino-N-[(2-fluoro-3-methoxyphenyl)methyl]-1-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]pyrazole-4-carboxamide has a molecular weight of 461.50 g/mol, XLogP of 2.80, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-N-[(2-fluoro-3-methoxyphenyl)methyl]-1-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]pyrazole-4-carboxamide is sourced from PubChem (CID 121365045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).