N-[4-(2-methoxyphenoxy)but-2-ynyl]-3-(2-methoxyphenyl)-1-methylpyrazole-5-carboxamide

C23H23N3O4 — CID 90575671

IUPACN-[4-(2-methoxyphenoxy)but-2-ynyl]-3-(2-methoxyphenyl)-1-methylpyrazole-5-carboxamide
SMILESCOc1ccccc1OCC#CCNC(=O)c1cc(-c2ccccc2OC)nn1C
InChIInChI=1S/C23H23N3O4/c1-26-19(16-18(25-26)17-10-4-5-11-20(17)28-2)23(27)24-14-8-9-15-30-22-13-7-6-12-21(22)29-3/h4-7,10-13,16H,14-15H2,1-3H3,(H,24,27)
InChIKeyWPEOMOAWBJUCQK-UHFFFAOYSA-N
MW405.45 g/mol
LogP2.92
Rot. Bonds7

About N-[4-(2-methoxyphenoxy)but-2-ynyl]-3-(2-methoxyphenyl)-1-methylpyrazole-5-carboxamide

N-[4-(2-methoxyphenoxy)but-2-ynyl]-3-(2-methoxyphenyl)-1-methylpyrazole-5-carboxamide (PubChem CID 90575671) has the molecular formula C23H23N3O4 and a molecular weight of 405.45 g/mol. Its IUPAC name is N-[4-(2-methoxyphenoxy)but-2-ynyl]-3-(2-methoxyphenyl)-1-methylpyrazole-5-carboxamide.

Molecular Properties

Compound NameN-[4-(2-methoxyphenoxy)but-2-ynyl]-3-(2-methoxyphenyl)-1-methylpyrazole-5-carboxamide
PubChem CID90575671
Molecular FormulaC23H23N3O4
Molecular Weight405.45 g/mol
Exact Mass405.17
IUPAC NameN-[4-(2-methoxyphenoxy)but-2-ynyl]-3-(2-methoxyphenyl)-1-methylpyrazole-5-carboxamide
SMILESCOc1ccccc1OCC#CCNC(=O)c1cc(-c2ccccc2OC)nn1C
InChIInChI=1S/C23H23N3O4/c1-26-19(16-18(25-26)17-10-4-5-11-20(17)28-2)23(27)24-14-8-9-15-30-22-13-7-6-12-21(22)29-3/h4-7,10-13,16H,14-15H2,1-3H3,(H,24,27)
InChIKeyWPEOMOAWBJUCQK-UHFFFAOYSA-N
XLogP2.92
TPSA74.61 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.45
LogP ≤ 52.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-(2-methoxyphenyl)-N-[3-(2-methoxyphenyl)prop-2-ynyl]-1-methylpyrazole-5-carboxamide
CID 90549371
N-[3-[4-(dimethylamino)phenyl]prop-2-ynyl]-3-(2-methoxyphenyl)-1-methylpyrazole-5-carboxamide
CID 90552002
N-[(4-fluorophenyl)methyl]-3-(2-methoxyphenyl)-1-methylpyrazole-5-carboxamide
CID 46105412
3-(2,5-dimethoxyphenyl)-1-methyl-N-[4-[(6-methyl-3-pyridinyl)oxy]but-2-ynyl]pyrazole-5-carboxamide
CID 90579434
N-(furan-2-ylmethyl)-3-(2-methoxyphenyl)-1-methylpyrazole-5-carboxamide
CID 42879371
N-[4-(2-carbamoylphenoxy)but-2-ynyl]-3-(2-methoxyphenyl)-1H-pyrazole-5-carboxamide
CID 90580562
N-[4-(2-fluorophenoxy)but-2-ynyl]-3-(2-methoxyphenyl)-1H-pyrazole-5-carboxamide
CID 90574577
3-cyano-N-[4-(2-methoxyphenoxy)but-2-ynyl]benzamide
CID 71802933
3-(2-methoxyphenyl)-1-methyl-N-(3-pyrrolo[2,3-b]pyridin-1-ylpropyl)pyrazole-5-carboxamide
CID 90556383
N-(5-cyano-1,3-thiazol-2-yl)-3-(2-methoxyphenyl)-1-methylpyrazole-5-carboxamide
CID 90603685
N-[4-(2-methoxyphenoxy)but-2-ynyl]-3-(4-oxoquinazolin-3-yl)propanamide
CID 90575511
5-bromo-N-[4-(2-methoxyphenoxy)but-2-ynyl]furan-2-carboxamide
CID 71802916

Frequently Asked Questions

What is the IUPAC name of N-[4-(2-methoxyphenoxy)but-2-ynyl]-3-(2-methoxyphenyl)-1-methylpyrazole-5-carboxamide?
The IUPAC name of N-[4-(2-methoxyphenoxy)but-2-ynyl]-3-(2-methoxyphenyl)-1-methylpyrazole-5-carboxamide (CID 90575671) is N-[4-(2-methoxyphenoxy)but-2-ynyl]-3-(2-methoxyphenyl)-1-methylpyrazole-5-carboxamide.
What is the SMILES notation for N-[4-(2-methoxyphenoxy)but-2-ynyl]-3-(2-methoxyphenyl)-1-methylpyrazole-5-carboxamide?
The canonical SMILES for N-[4-(2-methoxyphenoxy)but-2-ynyl]-3-(2-methoxyphenyl)-1-methylpyrazole-5-carboxamide is COc1ccccc1OCC#CCNC(=O)c1cc(-c2ccccc2OC)nn1C.
What is the InChIKey of N-[4-(2-methoxyphenoxy)but-2-ynyl]-3-(2-methoxyphenyl)-1-methylpyrazole-5-carboxamide?
The InChIKey is WPEOMOAWBJUCQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23N3O4/c1-26-19(16-18(25-26)17-10-4-5-11-20(17)28-2)23(27)24-14-8-9-15-30-22-13-7-6-12-21(22)29-3/h4-7,10-13,16H,14-15H2,1-3H3,(H,24,27).
What are the key properties of N-[4-(2-methoxyphenoxy)but-2-ynyl]-3-(2-methoxyphenyl)-1-methylpyrazole-5-carboxamide?
N-[4-(2-methoxyphenoxy)but-2-ynyl]-3-(2-methoxyphenyl)-1-methylpyrazole-5-carboxamide has a molecular weight of 405.45 g/mol, XLogP of 2.92, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(2-methoxyphenoxy)but-2-ynyl]-3-(2-methoxyphenyl)-1-methylpyrazole-5-carboxamide is sourced from PubChem (CID 90575671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).