1-methyl-4-[(4-methylphenyl)methoxy]-3-[4-(6-propanoyl-3-pyridinyl)phenyl]pyrazole-5-carboxylic acid

C27H25N3O4 — CID 58188733

IUPAC1-methyl-4-[(4-methylphenyl)methoxy]-3-[4-(6-propanoyl-3-pyridinyl)phenyl]pyrazole-5-carboxylic acid
SMILESCCC(=O)c1ccc(-c2ccc(-c3nn(C)c(C(=O)O)c3OCc3ccc(C)cc3)cc2)cn1
InChIInChI=1S/C27H25N3O4/c1-4-23(31)22-14-13-21(15-28-22)19-9-11-20(12-10-19)24-26(25(27(32)33)30(3)29-24)34-16-18-7-5-17(2)6-8-18/h5-15H,4,16H2,1-3H3,(H,32,33)
InChIKeyFFNOPJYQTHBOSL-UHFFFAOYSA-N
MW455.51 g/mol
LogP5.33
Rot. Bonds8

About 1-methyl-4-[(4-methylphenyl)methoxy]-3-[4-(6-propanoyl-3-pyridinyl)phenyl]pyrazole-5-carboxylic acid

1-methyl-4-[(4-methylphenyl)methoxy]-3-[4-(6-propanoyl-3-pyridinyl)phenyl]pyrazole-5-carboxylic acid (PubChem CID 58188733) has the molecular formula C27H25N3O4 and a molecular weight of 455.51 g/mol. Its IUPAC name is 1-methyl-4-[(4-methylphenyl)methoxy]-3-[4-(6-propanoyl-3-pyridinyl)phenyl]pyrazole-5-carboxylic acid.

Molecular Properties

Compound Name1-methyl-4-[(4-methylphenyl)methoxy]-3-[4-(6-propanoyl-3-pyridinyl)phenyl]pyrazole-5-carboxylic acid
PubChem CID58188733
Molecular FormulaC27H25N3O4
Molecular Weight455.51 g/mol
Exact Mass455.18
IUPAC Name1-methyl-4-[(4-methylphenyl)methoxy]-3-[4-(6-propanoyl-3-pyridinyl)phenyl]pyrazole-5-carboxylic acid
SMILESCCC(=O)c1ccc(-c2ccc(-c3nn(C)c(C(=O)O)c3OCc3ccc(C)cc3)cc2)cn1
InChIInChI=1S/C27H25N3O4/c1-4-23(31)22-14-13-21(15-28-22)19-9-11-20(12-10-19)24-26(25(27(32)33)30(3)29-24)34-16-18-7-5-17(2)6-8-18/h5-15H,4,16H2,1-3H3,(H,32,33)
InChIKeyFFNOPJYQTHBOSL-UHFFFAOYSA-N
XLogP5.33
TPSA94.31 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.51
LogP ≤ 55.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 1-methyl-4-[(4-methylphenyl)methoxy]-3-[4-(6-propanoyl-3-pyridinyl)phenyl]pyrazole-5-carboxylic acid with MolForge

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Related Compounds

Phenylpropanoic acid derivative, 17d
CID 10223583
Phenylpropanoic acid derivative, 17e
CID 44246274
Phenylpropanoic acid derivative, 55
CID 10296059
Phenylpropanoic acid derivative, 29
CID 44263417
4-(3-(2-(5-methyl-2-phenyloxazol-4-yl)ethoxy)benzyl)-1-phenyl-1H-pyrazole-3-carboxylic acid
CID 23402759
6-(2-(3-(4-(Phenoxymethyl)phenyl)propanoyl)oxazol-5-yl)pyridine-2-carboxylic acid
CID 24801044
3-(4-(2-(5-methyl-2-phenyloxazol-4-yl)ethoxy)benzyl)-1-phenyl-1H-pyrazole-4-carboxylic acid
CID 44564855
6-[(6-Methoxy-2-phenylpyrazolo[1,5-a]pyridin-3-yl)methyl]pyridine-2-carboxylic acid
CID 60151149
4-[4-(2-tert-butyl-7-oxospiro[6H-pyrano[3,2-c]pyrazole-5,4'-piperidine]-1'-carbonyl)-6-methoxy-2-pyridinyl]benzoic acid
CID 162647332
4-[4-(2-tert-butyl-7-oxospiro[6H-pyrano[3,2-c]pyrazole-5,4'-piperidine]-1'-carbonyl)-2-pyridinyl]benzoic acid
CID 162677033
4-(1-phenyl-1H-pyrazol-4-yl)pyridin-3-yl 4-ethoxybenzoate
CID 166429598
3-Tert-butyl-1-[(6-phenoxy-3-pyridinyl)methyl]pyrazole-5-carboxylic acid
CID 162643329

Frequently Asked Questions

What is the IUPAC name of 1-methyl-4-[(4-methylphenyl)methoxy]-3-[4-(6-propanoyl-3-pyridinyl)phenyl]pyrazole-5-carboxylic acid?
The IUPAC name of 1-methyl-4-[(4-methylphenyl)methoxy]-3-[4-(6-propanoyl-3-pyridinyl)phenyl]pyrazole-5-carboxylic acid (CID 58188733) is 1-methyl-4-[(4-methylphenyl)methoxy]-3-[4-(6-propanoyl-3-pyridinyl)phenyl]pyrazole-5-carboxylic acid.
What is the SMILES notation for 1-methyl-4-[(4-methylphenyl)methoxy]-3-[4-(6-propanoyl-3-pyridinyl)phenyl]pyrazole-5-carboxylic acid?
The canonical SMILES for 1-methyl-4-[(4-methylphenyl)methoxy]-3-[4-(6-propanoyl-3-pyridinyl)phenyl]pyrazole-5-carboxylic acid is CCC(=O)c1ccc(-c2ccc(-c3nn(C)c(C(=O)O)c3OCc3ccc(C)cc3)cc2)cn1.
What is the InChIKey of 1-methyl-4-[(4-methylphenyl)methoxy]-3-[4-(6-propanoyl-3-pyridinyl)phenyl]pyrazole-5-carboxylic acid?
The InChIKey is FFNOPJYQTHBOSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25N3O4/c1-4-23(31)22-14-13-21(15-28-22)19-9-11-20(12-10-19)24-26(25(27(32)33)30(3)29-24)34-16-18-7-5-17(2)6-8-18/h5-15H,4,16H2,1-3H3,(H,32,33).
What are the key properties of 1-methyl-4-[(4-methylphenyl)methoxy]-3-[4-(6-propanoyl-3-pyridinyl)phenyl]pyrazole-5-carboxylic acid?
1-methyl-4-[(4-methylphenyl)methoxy]-3-[4-(6-propanoyl-3-pyridinyl)phenyl]pyrazole-5-carboxylic acid has a molecular weight of 455.51 g/mol, XLogP of 5.33, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-4-[(4-methylphenyl)methoxy]-3-[4-(6-propanoyl-3-pyridinyl)phenyl]pyrazole-5-carboxylic acid is sourced from PubChem (CID 58188733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).