N-[2-(3,4-dimethoxyphenyl)ethyl]-3-(2-hydroxy-4,5-dimethylphenyl)-1H-pyrazole-5-carboxamide

C22H25N3O4 — CID 667010

IUPACN-[2-(3,4-dimethoxyphenyl)ethyl]-3-(2-hydroxy-4,5-dimethylphenyl)-1H-pyrazole-5-carboxamide
SMILESCOc1ccc(CCNC(=O)c2cc(-c3cc(C)c(C)cc3O)n[nH]2)cc1OC
InChIInChI=1S/C22H25N3O4/c1-13-9-16(19(26)10-14(13)2)17-12-18(25-24-17)22(27)23-8-7-15-5-6-20(28-3)21(11-15)29-4/h5-6,9-12,26H,7-8H2,1-4H3,(H,23,27)(H,24,25)
InChIKeyHFTOYQMRSXCBIE-UHFFFAOYSA-N
MW395.46 g/mol
LogP3.39
Rot. Bonds7

About N-[2-(3,4-dimethoxyphenyl)ethyl]-3-(2-hydroxy-4,5-dimethylphenyl)-1H-pyrazole-5-carboxamide

N-[2-(3,4-dimethoxyphenyl)ethyl]-3-(2-hydroxy-4,5-dimethylphenyl)-1H-pyrazole-5-carboxamide (PubChem CID 667010) has the molecular formula C22H25N3O4 and a molecular weight of 395.46 g/mol. Its IUPAC name is N-[2-(3,4-dimethoxyphenyl)ethyl]-3-(2-hydroxy-4,5-dimethylphenyl)-1H-pyrazole-5-carboxamide.

Molecular Properties

Compound NameN-[2-(3,4-dimethoxyphenyl)ethyl]-3-(2-hydroxy-4,5-dimethylphenyl)-1H-pyrazole-5-carboxamide
PubChem CID667010
Molecular FormulaC22H25N3O4
Molecular Weight395.46 g/mol
Exact Mass395.18
IUPAC NameN-[2-(3,4-dimethoxyphenyl)ethyl]-3-(2-hydroxy-4,5-dimethylphenyl)-1H-pyrazole-5-carboxamide
SMILESCOc1ccc(CCNC(=O)c2cc(-c3cc(C)c(C)cc3O)n[nH]2)cc1OC
InChIInChI=1S/C22H25N3O4/c1-13-9-16(19(26)10-14(13)2)17-12-18(25-24-17)22(27)23-8-7-15-5-6-20(28-3)21(11-15)29-4/h5-6,9-12,26H,7-8H2,1-4H3,(H,23,27)(H,24,25)
InChIKeyHFTOYQMRSXCBIE-UHFFFAOYSA-N
XLogP3.39
TPSA96.47 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.46
LogP ≤ 53.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

N-[2-(3,4-dimethoxyphenyl)ethyl]-3-(4-fluorophenyl)-1H-pyrazole-5-carboxamide
CID 19514458
4-amino-N-[2-(3,4-dimethoxyphenyl)ethyl]-5-methyl-1H-pyrazole-3-carboxamide
CID 3070848
N-[2-(3,4-dimethoxyphenyl)ethyl]-1H-pyrrole-2-carboxamide
CID 9404380
3-amino-N-[2-(3,4-dimethoxyphenyl)ethyl]-1H-1,2,4-triazole-5-carboxamide
CID 62806802
N-[2-(3,4-dimethoxyphenyl)ethyl]-5-methoxy-4-oxo-1H-pyridine-2-carboxamide
CID 27448407
2-(3,4-dimethoxyphenyl)-N-[2-(4-hydroxy-3-methoxyphenyl)ethyl]acetamide
CID 73292355
3-(4-methoxyphenyl)-N-[2-(4-methylphenyl)ethyl]-1H-pyrazole-5-carboxamide
CID 20918235
4-(aminomethyl)-N-[2-(3,4-dimethoxyphenyl)ethyl]benzamide;hydrochloride
CID 119263813
N-[2-(3,4-dimethoxyphenyl)ethyl]acetamide;trihydrate
CID 70552532
N-[2-(3,4-dimethoxyphenyl)ethyl]carbamoyl iodide
CID 163923195
N-[1-[2-(3,4-dimethoxyphenyl)ethylamino]-3-methyl-1-oxobutan-2-yl]-4-methylbenzamide
CID 51143667
N-[2-(3,4-dimethoxyphenyl)ethyl]-2-(2-methoxyphenoxy)acetamide
CID 748754

Frequently Asked Questions

What is the IUPAC name of N-[2-(3,4-dimethoxyphenyl)ethyl]-3-(2-hydroxy-4,5-dimethylphenyl)-1H-pyrazole-5-carboxamide?
The IUPAC name of N-[2-(3,4-dimethoxyphenyl)ethyl]-3-(2-hydroxy-4,5-dimethylphenyl)-1H-pyrazole-5-carboxamide (CID 667010) is N-[2-(3,4-dimethoxyphenyl)ethyl]-3-(2-hydroxy-4,5-dimethylphenyl)-1H-pyrazole-5-carboxamide.
What is the SMILES notation for N-[2-(3,4-dimethoxyphenyl)ethyl]-3-(2-hydroxy-4,5-dimethylphenyl)-1H-pyrazole-5-carboxamide?
The canonical SMILES for N-[2-(3,4-dimethoxyphenyl)ethyl]-3-(2-hydroxy-4,5-dimethylphenyl)-1H-pyrazole-5-carboxamide is COc1ccc(CCNC(=O)c2cc(-c3cc(C)c(C)cc3O)n[nH]2)cc1OC.
What is the InChIKey of N-[2-(3,4-dimethoxyphenyl)ethyl]-3-(2-hydroxy-4,5-dimethylphenyl)-1H-pyrazole-5-carboxamide?
The InChIKey is HFTOYQMRSXCBIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N3O4/c1-13-9-16(19(26)10-14(13)2)17-12-18(25-24-17)22(27)23-8-7-15-5-6-20(28-3)21(11-15)29-4/h5-6,9-12,26H,7-8H2,1-4H3,(H,23,27)(H,24,25).
What are the key properties of N-[2-(3,4-dimethoxyphenyl)ethyl]-3-(2-hydroxy-4,5-dimethylphenyl)-1H-pyrazole-5-carboxamide?
N-[2-(3,4-dimethoxyphenyl)ethyl]-3-(2-hydroxy-4,5-dimethylphenyl)-1H-pyrazole-5-carboxamide has a molecular weight of 395.46 g/mol, XLogP of 3.39, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3,4-dimethoxyphenyl)ethyl]-3-(2-hydroxy-4,5-dimethylphenyl)-1H-pyrazole-5-carboxamide is sourced from PubChem (CID 667010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).