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

C27H25FN8O3 — CID 121365088

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

N-[[2-fluoro-5-(tetrazol-1-yl)phenyl]methyl]-3-(methoxymethyl)-1-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]pyrazole-4-carboxamide (PubChem CID 121365088) has the molecular formula C27H25FN8O3 and a molecular weight of 528.55 g/mol. Its IUPAC name is N-[[2-fluoro-5-(tetrazol-1-yl)phenyl]methyl]-3-(methoxymethyl)-1-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]pyrazole-4-carboxamide.

Molecular Properties

• Compound Name: N-[[2-fluoro-5-(tetrazol-1-yl)phenyl]methyl]-3-(methoxymethyl)-1-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]pyrazole-4-carboxamide
• PubChem CID: 121365088
• Molecular Formula: C27H25FN8O3
• Molecular Weight: 528.55 g/mol
• Exact Mass: 528.20
• IUPAC Name: N-[[2-fluoro-5-(tetrazol-1-yl)phenyl]methyl]-3-(methoxymethyl)-1-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]pyrazole-4-carboxamide
• SMILES: COCc1nn(Cc2ccc(Cn3ccccc3=O)cc2)cc1C(=O)NCc1cc(-n2cnnn2)ccc1F
• InChI: InChI=1S/C27H25FN8O3/c1-39-17-25-23(27(38)29-13-21-12-22(9-10-24(21)28)36-18-30-32-33-36)16-35(31-25)15-20-7-5-19(6-8-20)14-34-11-3-2-4-26(34)37/h2-12,16,18H,13-15,17H2,1H3,(H,29,38)
• InChIKey: GRTRNWAEEVXBBF-UHFFFAOYSA-N
• XLogP: 2.33
• TPSA: 121.75 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	528.55
LogP ≤ 5	2.33
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of N-[[2-fluoro-5-(tetrazol-1-yl)phenyl]methyl]-3-(methoxymethyl)-1-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]pyrazole-4-carboxamide?

The IUPAC name of N-[[2-fluoro-5-(tetrazol-1-yl)phenyl]methyl]-3-(methoxymethyl)-1-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]pyrazole-4-carboxamide (CID 121365088) is N-[[2-fluoro-5-(tetrazol-1-yl)phenyl]methyl]-3-(methoxymethyl)-1-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]pyrazole-4-carboxamide.

What is the SMILES notation for N-[[2-fluoro-5-(tetrazol-1-yl)phenyl]methyl]-3-(methoxymethyl)-1-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]pyrazole-4-carboxamide?

The canonical SMILES for N-[[2-fluoro-5-(tetrazol-1-yl)phenyl]methyl]-3-(methoxymethyl)-1-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]pyrazole-4-carboxamide is COCc1nn(Cc2ccc(Cn3ccccc3=O)cc2)cc1C(=O)NCc1cc(-n2cnnn2)ccc1F.

What is the InChIKey of N-[[2-fluoro-5-(tetrazol-1-yl)phenyl]methyl]-3-(methoxymethyl)-1-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]pyrazole-4-carboxamide?

The InChIKey is GRTRNWAEEVXBBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25FN8O3/c1-39-17-25-23(27(38)29-13-21-12-22(9-10-24(21)28)36-18-30-32-33-36)16-35(31-25)15-20-7-5-19(6-8-20)14-34-11-3-2-4-26(34)37/h2-12,16,18H,13-15,17H2,1H3,(H,29,38).

What are the key properties of N-[[2-fluoro-5-(tetrazol-1-yl)phenyl]methyl]-3-(methoxymethyl)-1-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]pyrazole-4-carboxamide?

N-[[2-fluoro-5-(tetrazol-1-yl)phenyl]methyl]-3-(methoxymethyl)-1-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]pyrazole-4-carboxamide has a molecular weight of 528.55 g/mol, XLogP of 2.33, 10 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[2-fluoro-5-(tetrazol-1-yl)phenyl]methyl]-3-(methoxymethyl)-1-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]pyrazole-4-carboxamide is sourced from PubChem (CID 121365088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).