N-[(3-fluoro-5-methoxyphenyl)methyl]-3-(methoxymethyl)-1-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]pyrazole-4-carboxamide

C27H27FN4O4 — CID 121365039

IUPACN-[(3-fluoro-5-methoxyphenyl)methyl]-3-(methoxymethyl)-1-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]pyrazole-4-carboxamide
SMILESCOCc1nn(Cc2ccc(Cn3ccccc3=O)cc2)cc1C(=O)NCc1cc(F)cc(OC)c1
InChIInChI=1S/C27H27FN4O4/c1-35-18-25-24(27(34)29-14-21-11-22(28)13-23(12-21)36-2)17-32(30-25)16-20-8-6-19(7-9-20)15-31-10-4-3-5-26(31)33/h3-13,17H,14-16,18H2,1-2H3,(H,29,34)
InChIKeyAYOVCXXHHIWMRN-UHFFFAOYSA-N
MW490.54 g/mol
LogP3.37
Rot. Bonds10

About N-[(3-fluoro-5-methoxyphenyl)methyl]-3-(methoxymethyl)-1-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]pyrazole-4-carboxamide

N-[(3-fluoro-5-methoxyphenyl)methyl]-3-(methoxymethyl)-1-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]pyrazole-4-carboxamide (PubChem CID 121365039) has the molecular formula C27H27FN4O4 and a molecular weight of 490.54 g/mol. Its IUPAC name is N-[(3-fluoro-5-methoxyphenyl)methyl]-3-(methoxymethyl)-1-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]pyrazole-4-carboxamide.

Molecular Properties

Compound NameN-[(3-fluoro-5-methoxyphenyl)methyl]-3-(methoxymethyl)-1-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]pyrazole-4-carboxamide
PubChem CID121365039
Molecular FormulaC27H27FN4O4
Molecular Weight490.54 g/mol
Exact Mass490.20
IUPAC NameN-[(3-fluoro-5-methoxyphenyl)methyl]-3-(methoxymethyl)-1-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]pyrazole-4-carboxamide
SMILESCOCc1nn(Cc2ccc(Cn3ccccc3=O)cc2)cc1C(=O)NCc1cc(F)cc(OC)c1
InChIInChI=1S/C27H27FN4O4/c1-35-18-25-24(27(34)29-14-21-11-22(28)13-23(12-21)36-2)17-32(30-25)16-20-8-6-19(7-9-20)15-31-10-4-3-5-26(31)33/h3-13,17H,14-16,18H2,1-2H3,(H,29,34)
InChIKeyAYOVCXXHHIWMRN-UHFFFAOYSA-N
XLogP3.37
TPSA87.38 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.54
LogP ≤ 53.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[(3-fluoro-5-methoxyphenyl)methyl]-3-(methoxymethyl)-1-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]pyrazole-4-carboxamide?
The IUPAC name of N-[(3-fluoro-5-methoxyphenyl)methyl]-3-(methoxymethyl)-1-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]pyrazole-4-carboxamide (CID 121365039) is N-[(3-fluoro-5-methoxyphenyl)methyl]-3-(methoxymethyl)-1-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]pyrazole-4-carboxamide.
What is the SMILES notation for N-[(3-fluoro-5-methoxyphenyl)methyl]-3-(methoxymethyl)-1-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]pyrazole-4-carboxamide?
The canonical SMILES for N-[(3-fluoro-5-methoxyphenyl)methyl]-3-(methoxymethyl)-1-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]pyrazole-4-carboxamide is COCc1nn(Cc2ccc(Cn3ccccc3=O)cc2)cc1C(=O)NCc1cc(F)cc(OC)c1.
What is the InChIKey of N-[(3-fluoro-5-methoxyphenyl)methyl]-3-(methoxymethyl)-1-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]pyrazole-4-carboxamide?
The InChIKey is AYOVCXXHHIWMRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27FN4O4/c1-35-18-25-24(27(34)29-14-21-11-22(28)13-23(12-21)36-2)17-32(30-25)16-20-8-6-19(7-9-20)15-31-10-4-3-5-26(31)33/h3-13,17H,14-16,18H2,1-2H3,(H,29,34).
What are the key properties of N-[(3-fluoro-5-methoxyphenyl)methyl]-3-(methoxymethyl)-1-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]pyrazole-4-carboxamide?
N-[(3-fluoro-5-methoxyphenyl)methyl]-3-(methoxymethyl)-1-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]pyrazole-4-carboxamide has a molecular weight of 490.54 g/mol, XLogP of 3.37, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-fluoro-5-methoxyphenyl)methyl]-3-(methoxymethyl)-1-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]pyrazole-4-carboxamide is sourced from PubChem (CID 121365039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).