5-amino-1-[4-[2,3-bis(4-methoxyphenyl)-3-oxopropyl]phenyl]pyrazole-4-carboxylic acid

C27H25N3O5 — CID 134155501

IUPAC5-amino-1-[4-[2,3-bis(4-methoxyphenyl)-3-oxopropyl]phenyl]pyrazole-4-carboxylic acid
SMILESCOc1ccc(C(=O)C(Cc2ccc(-n3ncc(C(=O)O)c3N)cc2)c2ccc(OC)cc2)cc1
InChIInChI=1S/C27H25N3O5/c1-34-21-11-5-18(6-12-21)23(25(31)19-7-13-22(35-2)14-8-19)15-17-3-9-20(10-4-17)30-26(28)24(16-29-30)27(32)33/h3-14,16,23H,15,28H2,1-2H3,(H,32,33)
InChIKeyRDSBTYKEGLGSBY-UHFFFAOYSA-N
MW471.51 g/mol
LogP4.38
Rot. Bonds9

About 5-amino-1-[4-[2,3-bis(4-methoxyphenyl)-3-oxopropyl]phenyl]pyrazole-4-carboxylic acid

5-amino-1-[4-[2,3-bis(4-methoxyphenyl)-3-oxopropyl]phenyl]pyrazole-4-carboxylic acid (PubChem CID 134155501) has the molecular formula C27H25N3O5 and a molecular weight of 471.51 g/mol. Its IUPAC name is 5-amino-1-[4-[2,3-bis(4-methoxyphenyl)-3-oxopropyl]phenyl]pyrazole-4-carboxylic acid.

Molecular Properties

Compound Name5-amino-1-[4-[2,3-bis(4-methoxyphenyl)-3-oxopropyl]phenyl]pyrazole-4-carboxylic acid
PubChem CID134155501
Molecular FormulaC27H25N3O5
Molecular Weight471.51 g/mol
Exact Mass471.18
IUPAC Name5-amino-1-[4-[2,3-bis(4-methoxyphenyl)-3-oxopropyl]phenyl]pyrazole-4-carboxylic acid
SMILESCOc1ccc(C(=O)C(Cc2ccc(-n3ncc(C(=O)O)c3N)cc2)c2ccc(OC)cc2)cc1
InChIInChI=1S/C27H25N3O5/c1-34-21-11-5-18(6-12-21)23(25(31)19-7-13-22(35-2)14-8-19)15-17-3-9-20(10-4-17)30-26(28)24(16-29-30)27(32)33/h3-14,16,23H,15,28H2,1-2H3,(H,32,33)
InChIKeyRDSBTYKEGLGSBY-UHFFFAOYSA-N
XLogP4.38
TPSA116.67 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.51
LogP ≤ 54.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-amino-1-[4-[2,3-bis(4-methoxyphenyl)-3-oxopropyl]phenyl]pyrazole-4-carboxylic acid?
The IUPAC name of 5-amino-1-[4-[2,3-bis(4-methoxyphenyl)-3-oxopropyl]phenyl]pyrazole-4-carboxylic acid (CID 134155501) is 5-amino-1-[4-[2,3-bis(4-methoxyphenyl)-3-oxopropyl]phenyl]pyrazole-4-carboxylic acid.
What is the SMILES notation for 5-amino-1-[4-[2,3-bis(4-methoxyphenyl)-3-oxopropyl]phenyl]pyrazole-4-carboxylic acid?
The canonical SMILES for 5-amino-1-[4-[2,3-bis(4-methoxyphenyl)-3-oxopropyl]phenyl]pyrazole-4-carboxylic acid is COc1ccc(C(=O)C(Cc2ccc(-n3ncc(C(=O)O)c3N)cc2)c2ccc(OC)cc2)cc1.
What is the InChIKey of 5-amino-1-[4-[2,3-bis(4-methoxyphenyl)-3-oxopropyl]phenyl]pyrazole-4-carboxylic acid?
The InChIKey is RDSBTYKEGLGSBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25N3O5/c1-34-21-11-5-18(6-12-21)23(25(31)19-7-13-22(35-2)14-8-19)15-17-3-9-20(10-4-17)30-26(28)24(16-29-30)27(32)33/h3-14,16,23H,15,28H2,1-2H3,(H,32,33).
What are the key properties of 5-amino-1-[4-[2,3-bis(4-methoxyphenyl)-3-oxopropyl]phenyl]pyrazole-4-carboxylic acid?
5-amino-1-[4-[2,3-bis(4-methoxyphenyl)-3-oxopropyl]phenyl]pyrazole-4-carboxylic acid has a molecular weight of 471.51 g/mol, XLogP of 4.38, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-1-[4-[2,3-bis(4-methoxyphenyl)-3-oxopropyl]phenyl]pyrazole-4-carboxylic acid is sourced from PubChem (CID 134155501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).