5-amino-3-[4-[[(2-methoxybenzoyl)amino]methyl]phenyl]-1-(2,2,2-trifluoroethyl)pyrazole-4-carboxamide

C21H20F3N5O3 — CID 129248027

IUPAC5-amino-3-[4-[[(2-methoxybenzoyl)amino]methyl]phenyl]-1-(2,2,2-trifluoroethyl)pyrazole-4-carboxamide
SMILESCOc1ccccc1C(=O)NCc1ccc(-c2nn(CC(F)(F)F)c(N)c2C(N)=O)cc1
InChIInChI=1S/C21H20F3N5O3/c1-32-15-5-3-2-4-14(15)20(31)27-10-12-6-8-13(9-7-12)17-16(19(26)30)18(25)29(28-17)11-21(22,23)24/h2-9H,10-11,25H2,1H3,(H2,26,30)(H,27,31)
InChIKeyLOMCCBZEQRWUNV-UHFFFAOYSA-N
MW447.42 g/mol
LogP2.73
Rot. Bonds7

About 5-amino-3-[4-[[(2-methoxybenzoyl)amino]methyl]phenyl]-1-(2,2,2-trifluoroethyl)pyrazole-4-carboxamide

5-amino-3-[4-[[(2-methoxybenzoyl)amino]methyl]phenyl]-1-(2,2,2-trifluoroethyl)pyrazole-4-carboxamide (PubChem CID 129248027) has the molecular formula C21H20F3N5O3 and a molecular weight of 447.42 g/mol. Its IUPAC name is 5-amino-3-[4-[[(2-methoxybenzoyl)amino]methyl]phenyl]-1-(2,2,2-trifluoroethyl)pyrazole-4-carboxamide.

Molecular Properties

Compound Name5-amino-3-[4-[[(2-methoxybenzoyl)amino]methyl]phenyl]-1-(2,2,2-trifluoroethyl)pyrazole-4-carboxamide
PubChem CID129248027
Molecular FormulaC21H20F3N5O3
Molecular Weight447.42 g/mol
Exact Mass447.15
IUPAC Name5-amino-3-[4-[[(2-methoxybenzoyl)amino]methyl]phenyl]-1-(2,2,2-trifluoroethyl)pyrazole-4-carboxamide
SMILESCOc1ccccc1C(=O)NCc1ccc(-c2nn(CC(F)(F)F)c(N)c2C(N)=O)cc1
InChIInChI=1S/C21H20F3N5O3/c1-32-15-5-3-2-4-14(15)20(31)27-10-12-6-8-13(9-7-12)17-16(19(26)30)18(25)29(28-17)11-21(22,23)24/h2-9H,10-11,25H2,1H3,(H2,26,30)(H,27,31)
InChIKeyLOMCCBZEQRWUNV-UHFFFAOYSA-N
XLogP2.73
TPSA125.26 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.42
LogP ≤ 52.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-amino-3-[4-[[(2-methoxybenzoyl)amino]methyl]phenyl]-1-(2,2,2-trifluoroethyl)pyrazole-4-carboxamide?
The IUPAC name of 5-amino-3-[4-[[(2-methoxybenzoyl)amino]methyl]phenyl]-1-(2,2,2-trifluoroethyl)pyrazole-4-carboxamide (CID 129248027) is 5-amino-3-[4-[[(2-methoxybenzoyl)amino]methyl]phenyl]-1-(2,2,2-trifluoroethyl)pyrazole-4-carboxamide.
What is the SMILES notation for 5-amino-3-[4-[[(2-methoxybenzoyl)amino]methyl]phenyl]-1-(2,2,2-trifluoroethyl)pyrazole-4-carboxamide?
The canonical SMILES for 5-amino-3-[4-[[(2-methoxybenzoyl)amino]methyl]phenyl]-1-(2,2,2-trifluoroethyl)pyrazole-4-carboxamide is COc1ccccc1C(=O)NCc1ccc(-c2nn(CC(F)(F)F)c(N)c2C(N)=O)cc1.
What is the InChIKey of 5-amino-3-[4-[[(2-methoxybenzoyl)amino]methyl]phenyl]-1-(2,2,2-trifluoroethyl)pyrazole-4-carboxamide?
The InChIKey is LOMCCBZEQRWUNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20F3N5O3/c1-32-15-5-3-2-4-14(15)20(31)27-10-12-6-8-13(9-7-12)17-16(19(26)30)18(25)29(28-17)11-21(22,23)24/h2-9H,10-11,25H2,1H3,(H2,26,30)(H,27,31).
What are the key properties of 5-amino-3-[4-[[(2-methoxybenzoyl)amino]methyl]phenyl]-1-(2,2,2-trifluoroethyl)pyrazole-4-carboxamide?
5-amino-3-[4-[[(2-methoxybenzoyl)amino]methyl]phenyl]-1-(2,2,2-trifluoroethyl)pyrazole-4-carboxamide has a molecular weight of 447.42 g/mol, XLogP of 2.73, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-3-[4-[[(2-methoxybenzoyl)amino]methyl]phenyl]-1-(2,2,2-trifluoroethyl)pyrazole-4-carboxamide is sourced from PubChem (CID 129248027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).