3-ethyl-1-[5-(3-ethyl-4-methoxycarbonyl-5-methylpyrazol-1-yl)naphthalen-1-yl]-5-methylpyrazole-4-carboxylic acid

C25H26N4O4 — CID 71184643

IUPAC3-ethyl-1-[5-(3-ethyl-4-methoxycarbonyl-5-methylpyrazol-1-yl)naphthalen-1-yl]-5-methylpyrazole-4-carboxylic acid
SMILESCCc1nn(-c2cccc3c(-n4nc(CC)c(C(=O)OC)c4C)cccc23)c(C)c1C(=O)O
InChIInChI=1S/C25H26N4O4/c1-6-18-22(24(30)31)14(3)28(26-18)20-12-8-11-17-16(20)10-9-13-21(17)29-15(4)23(25(32)33-5)19(7-2)27-29/h8-13H,6-7H2,1-5H3,(H,30,31)
InChIKeyBBONPNPGOLSUHE-UHFFFAOYSA-N
MW446.51 g/mol
LogP4.44
Rot. Bonds6

About 3-ethyl-1-[5-(3-ethyl-4-methoxycarbonyl-5-methylpyrazol-1-yl)naphthalen-1-yl]-5-methylpyrazole-4-carboxylic acid

3-ethyl-1-[5-(3-ethyl-4-methoxycarbonyl-5-methylpyrazol-1-yl)naphthalen-1-yl]-5-methylpyrazole-4-carboxylic acid (PubChem CID 71184643) has the molecular formula C25H26N4O4 and a molecular weight of 446.51 g/mol. Its IUPAC name is 3-ethyl-1-[5-(3-ethyl-4-methoxycarbonyl-5-methylpyrazol-1-yl)naphthalen-1-yl]-5-methylpyrazole-4-carboxylic acid.

Molecular Properties

Compound Name3-ethyl-1-[5-(3-ethyl-4-methoxycarbonyl-5-methylpyrazol-1-yl)naphthalen-1-yl]-5-methylpyrazole-4-carboxylic acid
PubChem CID71184643
Molecular FormulaC25H26N4O4
Molecular Weight446.51 g/mol
Exact Mass446.20
IUPAC Name3-ethyl-1-[5-(3-ethyl-4-methoxycarbonyl-5-methylpyrazol-1-yl)naphthalen-1-yl]-5-methylpyrazole-4-carboxylic acid
SMILESCCc1nn(-c2cccc3c(-n4nc(CC)c(C(=O)OC)c4C)cccc23)c(C)c1C(=O)O
InChIInChI=1S/C25H26N4O4/c1-6-18-22(24(30)31)14(3)28(26-18)20-12-8-11-17-16(20)10-9-13-21(17)29-15(4)23(25(32)33-5)19(7-2)27-29/h8-13H,6-7H2,1-5H3,(H,30,31)
InChIKeyBBONPNPGOLSUHE-UHFFFAOYSA-N
XLogP4.44
TPSA99.24 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.51
LogP ≤ 54.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-ethyl-1-[5-(3-ethyl-4-methoxycarbonyl-5-methylpyrazol-1-yl)naphthalen-1-yl]-5-methylpyrazole-4-carboxylic acid?
The IUPAC name of 3-ethyl-1-[5-(3-ethyl-4-methoxycarbonyl-5-methylpyrazol-1-yl)naphthalen-1-yl]-5-methylpyrazole-4-carboxylic acid (CID 71184643) is 3-ethyl-1-[5-(3-ethyl-4-methoxycarbonyl-5-methylpyrazol-1-yl)naphthalen-1-yl]-5-methylpyrazole-4-carboxylic acid.
What is the SMILES notation for 3-ethyl-1-[5-(3-ethyl-4-methoxycarbonyl-5-methylpyrazol-1-yl)naphthalen-1-yl]-5-methylpyrazole-4-carboxylic acid?
The canonical SMILES for 3-ethyl-1-[5-(3-ethyl-4-methoxycarbonyl-5-methylpyrazol-1-yl)naphthalen-1-yl]-5-methylpyrazole-4-carboxylic acid is CCc1nn(-c2cccc3c(-n4nc(CC)c(C(=O)OC)c4C)cccc23)c(C)c1C(=O)O.
What is the InChIKey of 3-ethyl-1-[5-(3-ethyl-4-methoxycarbonyl-5-methylpyrazol-1-yl)naphthalen-1-yl]-5-methylpyrazole-4-carboxylic acid?
The InChIKey is BBONPNPGOLSUHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N4O4/c1-6-18-22(24(30)31)14(3)28(26-18)20-12-8-11-17-16(20)10-9-13-21(17)29-15(4)23(25(32)33-5)19(7-2)27-29/h8-13H,6-7H2,1-5H3,(H,30,31).
What are the key properties of 3-ethyl-1-[5-(3-ethyl-4-methoxycarbonyl-5-methylpyrazol-1-yl)naphthalen-1-yl]-5-methylpyrazole-4-carboxylic acid?
3-ethyl-1-[5-(3-ethyl-4-methoxycarbonyl-5-methylpyrazol-1-yl)naphthalen-1-yl]-5-methylpyrazole-4-carboxylic acid has a molecular weight of 446.51 g/mol, XLogP of 4.44, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-1-[5-(3-ethyl-4-methoxycarbonyl-5-methylpyrazol-1-yl)naphthalen-1-yl]-5-methylpyrazole-4-carboxylic acid is sourced from PubChem (CID 71184643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).