N-[2-(3,4-dimethoxyphenyl)-2-hydroxyethyl]-3-(4-fluorophenyl)-1-methylpyrazole-5-carboxamide

C21H22FN3O4 — CID 90613430

IUPACN-[2-(3,4-dimethoxyphenyl)-2-hydroxyethyl]-3-(4-fluorophenyl)-1-methylpyrazole-5-carboxamide
SMILESCOc1ccc(C(O)CNC(=O)c2cc(-c3ccc(F)cc3)nn2C)cc1OC
InChIInChI=1S/C21H22FN3O4/c1-25-17(11-16(24-25)13-4-7-15(22)8-5-13)21(27)23-12-18(26)14-6-9-19(28-2)20(10-14)29-3/h4-11,18,26H,12H2,1-3H3,(H,23,27)
InChIKeyZUBHRUBKSJJMKG-UHFFFAOYSA-N
MW399.42 g/mol
LogP2.71
Rot. Bonds7

About N-[2-(3,4-dimethoxyphenyl)-2-hydroxyethyl]-3-(4-fluorophenyl)-1-methylpyrazole-5-carboxamide

N-[2-(3,4-dimethoxyphenyl)-2-hydroxyethyl]-3-(4-fluorophenyl)-1-methylpyrazole-5-carboxamide (PubChem CID 90613430) has the molecular formula C21H22FN3O4 and a molecular weight of 399.42 g/mol. Its IUPAC name is N-[2-(3,4-dimethoxyphenyl)-2-hydroxyethyl]-3-(4-fluorophenyl)-1-methylpyrazole-5-carboxamide.

Molecular Properties

Compound NameN-[2-(3,4-dimethoxyphenyl)-2-hydroxyethyl]-3-(4-fluorophenyl)-1-methylpyrazole-5-carboxamide
PubChem CID90613430
Molecular FormulaC21H22FN3O4
Molecular Weight399.42 g/mol
Exact Mass399.16
IUPAC NameN-[2-(3,4-dimethoxyphenyl)-2-hydroxyethyl]-3-(4-fluorophenyl)-1-methylpyrazole-5-carboxamide
SMILESCOc1ccc(C(O)CNC(=O)c2cc(-c3ccc(F)cc3)nn2C)cc1OC
InChIInChI=1S/C21H22FN3O4/c1-25-17(11-16(24-25)13-4-7-15(22)8-5-13)21(27)23-12-18(26)14-6-9-19(28-2)20(10-14)29-3/h4-11,18,26H,12H2,1-3H3,(H,23,27)
InChIKeyZUBHRUBKSJJMKG-UHFFFAOYSA-N
XLogP2.71
TPSA85.61 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.42
LogP ≤ 52.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-[2-(4-fluorophenyl)-2-hydroxyethyl]-1-methyl-3-propan-2-ylpyrazole-5-carboxamide
CID 111565394
N-[(2S)-2-(3,4-dimethoxyphenyl)-2-hydroxyethyl]-3-fluoro-4-methoxybenzamide
CID 99903135
N-[(2R)-2-(2-chlorophenyl)-2-methoxyethyl]-3-(4-fluorophenyl)-1-methylpyrazole-5-carboxamide
CID 99876147
N-butan-2-yl-3-(4-fluorophenyl)-1-methylpyrazole-5-carboxamide
CID 42758555
5-fluoro-N-[2-(4-fluorophenyl)-2-hydroxyethyl]-2-methoxybenzamide
CID 110888727
N-[2-(3,4-dimethoxyphenyl)-2-hydroxyethyl]-2-fluorobenzamide
CID 90613273
3-(4-fluorophenyl)-N-[3-(furan-3-yl)-3-hydroxypropyl]-1-methylpyrazole-5-carboxamide
CID 71804442
N-[2-(3,4-dimethoxyphenyl)-2-hydroxyethyl]-2,2,2-trifluoroacetamide
CID 597490
4-chloro-N-[2-(3,4-dimethoxyphenyl)-2-hydroxyethyl]benzamide
CID 90613299
N-[(2S)-2-(3,4-dimethoxyphenyl)-2-hydroxyethyl]-5-methyl-1,2-oxazole-3-carboxamide
CID 99780009
3-(3-chloro-4-methoxyphenyl)-1-methylpyrazole-5-carboxylic acid
CID 82304555
N'-(2,5-difluorophenyl)-N-[2-(3,4-dimethoxyphenyl)-2-hydroxyethyl]oxamide
CID 90613602

Frequently Asked Questions

What is the IUPAC name of N-[2-(3,4-dimethoxyphenyl)-2-hydroxyethyl]-3-(4-fluorophenyl)-1-methylpyrazole-5-carboxamide?
The IUPAC name of N-[2-(3,4-dimethoxyphenyl)-2-hydroxyethyl]-3-(4-fluorophenyl)-1-methylpyrazole-5-carboxamide (CID 90613430) is N-[2-(3,4-dimethoxyphenyl)-2-hydroxyethyl]-3-(4-fluorophenyl)-1-methylpyrazole-5-carboxamide.
What is the SMILES notation for N-[2-(3,4-dimethoxyphenyl)-2-hydroxyethyl]-3-(4-fluorophenyl)-1-methylpyrazole-5-carboxamide?
The canonical SMILES for N-[2-(3,4-dimethoxyphenyl)-2-hydroxyethyl]-3-(4-fluorophenyl)-1-methylpyrazole-5-carboxamide is COc1ccc(C(O)CNC(=O)c2cc(-c3ccc(F)cc3)nn2C)cc1OC.
What is the InChIKey of N-[2-(3,4-dimethoxyphenyl)-2-hydroxyethyl]-3-(4-fluorophenyl)-1-methylpyrazole-5-carboxamide?
The InChIKey is ZUBHRUBKSJJMKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22FN3O4/c1-25-17(11-16(24-25)13-4-7-15(22)8-5-13)21(27)23-12-18(26)14-6-9-19(28-2)20(10-14)29-3/h4-11,18,26H,12H2,1-3H3,(H,23,27).
What are the key properties of N-[2-(3,4-dimethoxyphenyl)-2-hydroxyethyl]-3-(4-fluorophenyl)-1-methylpyrazole-5-carboxamide?
N-[2-(3,4-dimethoxyphenyl)-2-hydroxyethyl]-3-(4-fluorophenyl)-1-methylpyrazole-5-carboxamide has a molecular weight of 399.42 g/mol, XLogP of 2.71, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3,4-dimethoxyphenyl)-2-hydroxyethyl]-3-(4-fluorophenyl)-1-methylpyrazole-5-carboxamide is sourced from PubChem (CID 90613430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).