N-[(3-ethyl-2-fluorophenyl)methyl]-3-(methoxymethyl)-1-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]pyrazole-4-carboxamide

C28H29FN4O3 — CID 121365023

IUPACN-[(3-ethyl-2-fluorophenyl)methyl]-3-(methoxymethyl)-1-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]pyrazole-4-carboxamide
SMILESCCc1cccc(CNC(=O)c2cn(Cc3ccc(Cn4ccccc4=O)cc3)nc2COC)c1F
InChIInChI=1S/C28H29FN4O3/c1-3-22-7-6-8-23(27(22)29)15-30-28(35)24-18-33(31-25(24)19-36-2)17-21-12-10-20(11-13-21)16-32-14-5-4-9-26(32)34/h4-14,18H,3,15-17,19H2,1-2H3,(H,30,35)
InChIKeyTVACIVBKATZGQV-UHFFFAOYSA-N
MW488.56 g/mol
LogP3.92
Rot. Bonds10

About N-[(3-ethyl-2-fluorophenyl)methyl]-3-(methoxymethyl)-1-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]pyrazole-4-carboxamide

N-[(3-ethyl-2-fluorophenyl)methyl]-3-(methoxymethyl)-1-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]pyrazole-4-carboxamide (PubChem CID 121365023) has the molecular formula C28H29FN4O3 and a molecular weight of 488.56 g/mol. Its IUPAC name is N-[(3-ethyl-2-fluorophenyl)methyl]-3-(methoxymethyl)-1-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]pyrazole-4-carboxamide.

Molecular Properties

Compound NameN-[(3-ethyl-2-fluorophenyl)methyl]-3-(methoxymethyl)-1-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]pyrazole-4-carboxamide
PubChem CID121365023
Molecular FormulaC28H29FN4O3
Molecular Weight488.56 g/mol
Exact Mass488.22
IUPAC NameN-[(3-ethyl-2-fluorophenyl)methyl]-3-(methoxymethyl)-1-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]pyrazole-4-carboxamide
SMILESCCc1cccc(CNC(=O)c2cn(Cc3ccc(Cn4ccccc4=O)cc3)nc2COC)c1F
InChIInChI=1S/C28H29FN4O3/c1-3-22-7-6-8-23(27(22)29)15-30-28(35)24-18-33(31-25(24)19-36-2)17-21-12-10-20(11-13-21)16-32-14-5-4-9-26(32)34/h4-14,18H,3,15-17,19H2,1-2H3,(H,30,35)
InChIKeyTVACIVBKATZGQV-UHFFFAOYSA-N
XLogP3.92
TPSA78.15 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.56
LogP ≤ 53.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[(3-ethyl-2-fluorophenyl)methyl]-3-(methoxymethyl)-1-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]pyrazole-4-carboxamide?
The IUPAC name of N-[(3-ethyl-2-fluorophenyl)methyl]-3-(methoxymethyl)-1-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]pyrazole-4-carboxamide (CID 121365023) is N-[(3-ethyl-2-fluorophenyl)methyl]-3-(methoxymethyl)-1-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]pyrazole-4-carboxamide.
What is the SMILES notation for N-[(3-ethyl-2-fluorophenyl)methyl]-3-(methoxymethyl)-1-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]pyrazole-4-carboxamide?
The canonical SMILES for N-[(3-ethyl-2-fluorophenyl)methyl]-3-(methoxymethyl)-1-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]pyrazole-4-carboxamide is CCc1cccc(CNC(=O)c2cn(Cc3ccc(Cn4ccccc4=O)cc3)nc2COC)c1F.
What is the InChIKey of N-[(3-ethyl-2-fluorophenyl)methyl]-3-(methoxymethyl)-1-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]pyrazole-4-carboxamide?
The InChIKey is TVACIVBKATZGQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29FN4O3/c1-3-22-7-6-8-23(27(22)29)15-30-28(35)24-18-33(31-25(24)19-36-2)17-21-12-10-20(11-13-21)16-32-14-5-4-9-26(32)34/h4-14,18H,3,15-17,19H2,1-2H3,(H,30,35).
What are the key properties of N-[(3-ethyl-2-fluorophenyl)methyl]-3-(methoxymethyl)-1-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]pyrazole-4-carboxamide?
N-[(3-ethyl-2-fluorophenyl)methyl]-3-(methoxymethyl)-1-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]pyrazole-4-carboxamide has a molecular weight of 488.56 g/mol, XLogP of 3.92, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-ethyl-2-fluorophenyl)methyl]-3-(methoxymethyl)-1-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]pyrazole-4-carboxamide is sourced from PubChem (CID 121365023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).