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

C27H28FN5O3 — CID 121365158

IUPAC3-(dimethylamino)-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(C)C)c1F
InChIInChI=1S/C27H28FN5O3/c1-31(2)26-22(27(35)29-15-21-7-6-8-23(36-3)25(21)28)18-33(30-26)17-20-12-10-19(11-13-20)16-32-14-5-4-9-24(32)34/h4-14,18H,15-17H2,1-3H3,(H,29,35)
InChIKeyOMUPFLKDHHROJU-UHFFFAOYSA-N
MW489.55 g/mol
LogP3.29
Rot. Bonds9

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

3-(dimethylamino)-N-[(2-fluoro-3-methoxyphenyl)methyl]-1-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]pyrazole-4-carboxamide (PubChem CID 121365158) has the molecular formula C27H28FN5O3 and a molecular weight of 489.55 g/mol. Its IUPAC name is 3-(dimethylamino)-N-[(2-fluoro-3-methoxyphenyl)methyl]-1-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]pyrazole-4-carboxamide.

Molecular Properties

Compound Name3-(dimethylamino)-N-[(2-fluoro-3-methoxyphenyl)methyl]-1-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]pyrazole-4-carboxamide
PubChem CID121365158
Molecular FormulaC27H28FN5O3
Molecular Weight489.55 g/mol
Exact Mass489.22
IUPAC Name3-(dimethylamino)-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(C)C)c1F
InChIInChI=1S/C27H28FN5O3/c1-31(2)26-22(27(35)29-15-21-7-6-8-23(36-3)25(21)28)18-33(30-26)17-20-12-10-19(11-13-20)16-32-14-5-4-9-24(32)34/h4-14,18H,15-17H2,1-3H3,(H,29,35)
InChIKeyOMUPFLKDHHROJU-UHFFFAOYSA-N
XLogP3.29
TPSA81.39 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.55
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-(dimethylamino)-N-[(2-fluoro-3-methoxyphenyl)methyl]-1-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]pyrazole-4-carboxamide?
The IUPAC name of 3-(dimethylamino)-N-[(2-fluoro-3-methoxyphenyl)methyl]-1-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]pyrazole-4-carboxamide (CID 121365158) is 3-(dimethylamino)-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-(dimethylamino)-N-[(2-fluoro-3-methoxyphenyl)methyl]-1-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]pyrazole-4-carboxamide?
The canonical SMILES for 3-(dimethylamino)-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(C)C)c1F.
What is the InChIKey of 3-(dimethylamino)-N-[(2-fluoro-3-methoxyphenyl)methyl]-1-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]pyrazole-4-carboxamide?
The InChIKey is OMUPFLKDHHROJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28FN5O3/c1-31(2)26-22(27(35)29-15-21-7-6-8-23(36-3)25(21)28)18-33(30-26)17-20-12-10-19(11-13-20)16-32-14-5-4-9-24(32)34/h4-14,18H,15-17H2,1-3H3,(H,29,35).
What are the key properties of 3-(dimethylamino)-N-[(2-fluoro-3-methoxyphenyl)methyl]-1-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]pyrazole-4-carboxamide?
3-(dimethylamino)-N-[(2-fluoro-3-methoxyphenyl)methyl]-1-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]pyrazole-4-carboxamide has a molecular weight of 489.55 g/mol, XLogP of 3.29, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(dimethylamino)-N-[(2-fluoro-3-methoxyphenyl)methyl]-1-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]pyrazole-4-carboxamide is sourced from PubChem (CID 121365158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).