1-methyl-N-[3-(2-phenoxyethoxymethyl)phenyl]pyrazole-4-carboxamide

C20H21N3O3 — CID 87006781

IUPAC1-methyl-N-[3-(2-phenoxyethoxymethyl)phenyl]pyrazole-4-carboxamide
SMILESCn1cc(C(=O)Nc2cccc(COCCOc3ccccc3)c2)cn1
InChIInChI=1S/C20H21N3O3/c1-23-14-17(13-21-23)20(24)22-18-7-5-6-16(12-18)15-25-10-11-26-19-8-3-2-4-9-19/h2-9,12-14H,10-11,15H2,1H3,(H,22,24)
InChIKeyLMNXCJDNUPXQNZ-UHFFFAOYSA-N
MW351.41 g/mol
LogP3.27
Rot. Bonds8

About 1-methyl-N-[3-(2-phenoxyethoxymethyl)phenyl]pyrazole-4-carboxamide

1-methyl-N-[3-(2-phenoxyethoxymethyl)phenyl]pyrazole-4-carboxamide (PubChem CID 87006781) has the molecular formula C20H21N3O3 and a molecular weight of 351.41 g/mol. Its IUPAC name is 1-methyl-N-[3-(2-phenoxyethoxymethyl)phenyl]pyrazole-4-carboxamide.

Molecular Properties

Compound Name1-methyl-N-[3-(2-phenoxyethoxymethyl)phenyl]pyrazole-4-carboxamide
PubChem CID87006781
Molecular FormulaC20H21N3O3
Molecular Weight351.41 g/mol
Exact Mass351.16
IUPAC Name1-methyl-N-[3-(2-phenoxyethoxymethyl)phenyl]pyrazole-4-carboxamide
SMILESCn1cc(C(=O)Nc2cccc(COCCOc3ccccc3)c2)cn1
InChIInChI=1S/C20H21N3O3/c1-23-14-17(13-21-23)20(24)22-18-7-5-6-16(12-18)15-25-10-11-26-19-8-3-2-4-9-19/h2-9,12-14H,10-11,15H2,1H3,(H,22,24)
InChIKeyLMNXCJDNUPXQNZ-UHFFFAOYSA-N
XLogP3.27
TPSA65.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.41
LogP ≤ 53.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-[3-(dimethylamino)phenyl]-1-methylpyrazole-4-carboxamide
CID 110461785
(2S)-4-methyl-N-[3-(2-phenoxyethoxymethyl)phenyl]-2-propan-2-ylpiperazine-1-carboxamide
CID 97257381
4-(2-phenoxyethoxy)-N-(3-phenylmethoxyphenyl)benzamide
CID 17086099
1-methyl-N-[3-(methylcarbamoyl)phenyl]pyrazole-4-carboxamide
CID 18146246
N-[3-(2-phenoxyethoxymethyl)phenyl]-3-piperidin-4-ylbutanamide
CID 119723062
N-[3-(2-ethoxyethoxymethyl)phenyl]-1-propan-2-ylpyrazolo[3,4-b]pyridine-5-carboxamide
CID 55806770
2-amino-2-(oxan-4-yl)-N-[3-(2-phenoxyethoxymethyl)phenyl]acetamide;hydrochloride
CID 120787393
1-methyl-N-(3-pyrrol-1-ylphenyl)pyrazole-4-carboxamide
CID 110471452
N-[3-(2-methoxyethoxy)phenyl]-4-(2-phenylethoxy)benzamide
CID 17169886
4-bromo-N-[3-(2-phenoxyethoxy)phenyl]benzamide
CID 54791265
N-[(3-butoxyphenyl)methyl]-1-methylpyrazole-4-carboxamide
CID 86996111
(2R,3S)-2-methyl-N-[3-(2-phenoxyethoxymethyl)phenyl]morpholine-3-carboxamide
CID 120924219

Frequently Asked Questions

What is the IUPAC name of 1-methyl-N-[3-(2-phenoxyethoxymethyl)phenyl]pyrazole-4-carboxamide?
The IUPAC name of 1-methyl-N-[3-(2-phenoxyethoxymethyl)phenyl]pyrazole-4-carboxamide (CID 87006781) is 1-methyl-N-[3-(2-phenoxyethoxymethyl)phenyl]pyrazole-4-carboxamide.
What is the SMILES notation for 1-methyl-N-[3-(2-phenoxyethoxymethyl)phenyl]pyrazole-4-carboxamide?
The canonical SMILES for 1-methyl-N-[3-(2-phenoxyethoxymethyl)phenyl]pyrazole-4-carboxamide is Cn1cc(C(=O)Nc2cccc(COCCOc3ccccc3)c2)cn1.
What is the InChIKey of 1-methyl-N-[3-(2-phenoxyethoxymethyl)phenyl]pyrazole-4-carboxamide?
The InChIKey is LMNXCJDNUPXQNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N3O3/c1-23-14-17(13-21-23)20(24)22-18-7-5-6-16(12-18)15-25-10-11-26-19-8-3-2-4-9-19/h2-9,12-14H,10-11,15H2,1H3,(H,22,24).
What are the key properties of 1-methyl-N-[3-(2-phenoxyethoxymethyl)phenyl]pyrazole-4-carboxamide?
1-methyl-N-[3-(2-phenoxyethoxymethyl)phenyl]pyrazole-4-carboxamide has a molecular weight of 351.41 g/mol, XLogP of 3.27, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-N-[3-(2-phenoxyethoxymethyl)phenyl]pyrazole-4-carboxamide is sourced from PubChem (CID 87006781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).