3-(2-methoxyphenyl)-1-phenyl-N-[[3-(propan-2-yloxymethyl)phenyl]methyl]pyrazole-4-carboxamide

C28H29N3O3 — CID 55869422

IUPAC3-(2-methoxyphenyl)-1-phenyl-N-[[3-(propan-2-yloxymethyl)phenyl]methyl]pyrazole-4-carboxamide
SMILESCOc1ccccc1-c1nn(-c2ccccc2)cc1C(=O)NCc1cccc(COC(C)C)c1
InChIInChI=1S/C28H29N3O3/c1-20(2)34-19-22-11-9-10-21(16-22)17-29-28(32)25-18-31(23-12-5-4-6-13-23)30-27(25)24-14-7-8-15-26(24)33-3/h4-16,18,20H,17,19H2,1-3H3,(H,29,32)
InChIKeyHUWCNGMGBRLZRW-UHFFFAOYSA-N
MW455.56 g/mol
LogP5.40
Rot. Bonds9

About 3-(2-methoxyphenyl)-1-phenyl-N-[[3-(propan-2-yloxymethyl)phenyl]methyl]pyrazole-4-carboxamide

3-(2-methoxyphenyl)-1-phenyl-N-[[3-(propan-2-yloxymethyl)phenyl]methyl]pyrazole-4-carboxamide (PubChem CID 55869422) has the molecular formula C28H29N3O3 and a molecular weight of 455.56 g/mol. Its IUPAC name is 3-(2-methoxyphenyl)-1-phenyl-N-[[3-(propan-2-yloxymethyl)phenyl]methyl]pyrazole-4-carboxamide.

Molecular Properties

Compound Name3-(2-methoxyphenyl)-1-phenyl-N-[[3-(propan-2-yloxymethyl)phenyl]methyl]pyrazole-4-carboxamide
PubChem CID55869422
Molecular FormulaC28H29N3O3
Molecular Weight455.56 g/mol
Exact Mass455.22
IUPAC Name3-(2-methoxyphenyl)-1-phenyl-N-[[3-(propan-2-yloxymethyl)phenyl]methyl]pyrazole-4-carboxamide
SMILESCOc1ccccc1-c1nn(-c2ccccc2)cc1C(=O)NCc1cccc(COC(C)C)c1
InChIInChI=1S/C28H29N3O3/c1-20(2)34-19-22-11-9-10-21(16-22)17-29-28(32)25-18-31(23-12-5-4-6-13-23)30-27(25)24-14-7-8-15-26(24)33-3/h4-16,18,20H,17,19H2,1-3H3,(H,29,32)
InChIKeyHUWCNGMGBRLZRW-UHFFFAOYSA-N
XLogP5.40
TPSA65.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.56
LogP ≤ 55.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-(2,5-dimethoxyphenyl)-1-phenyl-N-[[3-(propan-2-yloxymethyl)phenyl]methyl]pyrazole-4-carboxamide
CID 55797907
3-(2-methoxyphenyl)-N-[(4-methylphenyl)methyl]-1-phenylpyrazole-4-carboxamide
CID 8781230
3-(2-methoxyphenyl)-1-phenyl-N-[(2,4,5-trimethoxyphenyl)methyl]pyrazole-4-carboxamide
CID 31340329
3-(2-methoxyphenyl)-N-[2-oxo-2-(propan-2-ylamino)ethyl]-1-phenylpyrazole-4-carboxamide
CID 9301390
N-[(2,5-dimethylfuran-3-yl)methyl]-3-(2-methoxyphenyl)-1-phenylpyrazole-4-carboxamide
CID 86951551
N-(3-hydroxypropyl)-3-(2-methoxyphenyl)-1-phenylpyrazole-4-carboxamide
CID 78796345
N-[(5-chlorothiophen-2-yl)methyl]-3-(2-methoxyphenyl)-1-phenylpyrazole-4-carboxamide
CID 32827088
3-(2-methoxyphenyl)-N-[(4-methyl-1,3-thiazol-2-yl)methyl]-1-phenylpyrazole-4-carboxamide
CID 55491757
N-[(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-3-(2-methoxyphenyl)-1-phenylpyrazole-4-carboxamide
CID 56543752
3-(2-methoxyphenyl)-N-[2-oxo-2-(propylamino)ethyl]-1-phenylpyrazole-4-carboxamide
CID 9163277
3-(2,4-dimethoxyphenyl)-N-(2-hydroxypropyl)-1-phenylpyrazole-4-carboxamide
CID 78803663
3-(2-methoxyphenyl)-N-[2-(2-methylphenoxy)ethyl]-1-phenylpyrazole-4-carboxamide
CID 55954223

Frequently Asked Questions

What is the IUPAC name of 3-(2-methoxyphenyl)-1-phenyl-N-[[3-(propan-2-yloxymethyl)phenyl]methyl]pyrazole-4-carboxamide?
The IUPAC name of 3-(2-methoxyphenyl)-1-phenyl-N-[[3-(propan-2-yloxymethyl)phenyl]methyl]pyrazole-4-carboxamide (CID 55869422) is 3-(2-methoxyphenyl)-1-phenyl-N-[[3-(propan-2-yloxymethyl)phenyl]methyl]pyrazole-4-carboxamide.
What is the SMILES notation for 3-(2-methoxyphenyl)-1-phenyl-N-[[3-(propan-2-yloxymethyl)phenyl]methyl]pyrazole-4-carboxamide?
The canonical SMILES for 3-(2-methoxyphenyl)-1-phenyl-N-[[3-(propan-2-yloxymethyl)phenyl]methyl]pyrazole-4-carboxamide is COc1ccccc1-c1nn(-c2ccccc2)cc1C(=O)NCc1cccc(COC(C)C)c1.
What is the InChIKey of 3-(2-methoxyphenyl)-1-phenyl-N-[[3-(propan-2-yloxymethyl)phenyl]methyl]pyrazole-4-carboxamide?
The InChIKey is HUWCNGMGBRLZRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29N3O3/c1-20(2)34-19-22-11-9-10-21(16-22)17-29-28(32)25-18-31(23-12-5-4-6-13-23)30-27(25)24-14-7-8-15-26(24)33-3/h4-16,18,20H,17,19H2,1-3H3,(H,29,32).
What are the key properties of 3-(2-methoxyphenyl)-1-phenyl-N-[[3-(propan-2-yloxymethyl)phenyl]methyl]pyrazole-4-carboxamide?
3-(2-methoxyphenyl)-1-phenyl-N-[[3-(propan-2-yloxymethyl)phenyl]methyl]pyrazole-4-carboxamide has a molecular weight of 455.56 g/mol, XLogP of 5.40, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-methoxyphenyl)-1-phenyl-N-[[3-(propan-2-yloxymethyl)phenyl]methyl]pyrazole-4-carboxamide is sourced from PubChem (CID 55869422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).