2-[4-[4-[1-methyl-5-(3-methylbutan-2-yloxycarbonylamino)pyrazol-4-yl]phenyl]phenyl]acetic acid

C24H27N3O4 — CID 70856580

IUPAC2-[4-[4-[1-methyl-5-(3-methylbutan-2-yloxycarbonylamino)pyrazol-4-yl]phenyl]phenyl]acetic acid
SMILESCC(C)C(C)OC(=O)Nc1c(-c2ccc(-c3ccc(CC(=O)O)cc3)cc2)cnn1C
InChIInChI=1S/C24H27N3O4/c1-15(2)16(3)31-24(30)26-23-21(14-25-27(23)4)20-11-9-19(10-12-20)18-7-5-17(6-8-18)13-22(28)29/h5-12,14-16H,13H2,1-4H3,(H,26,30)(H,28,29)
InChIKeyOUJHRQVNUDPXHE-UHFFFAOYSA-N
MW421.50 g/mol
LogP4.97
Rot. Bonds7

About 2-[4-[4-[1-methyl-5-(3-methylbutan-2-yloxycarbonylamino)pyrazol-4-yl]phenyl]phenyl]acetic acid

2-[4-[4-[1-methyl-5-(3-methylbutan-2-yloxycarbonylamino)pyrazol-4-yl]phenyl]phenyl]acetic acid (PubChem CID 70856580) has the molecular formula C24H27N3O4 and a molecular weight of 421.50 g/mol. Its IUPAC name is 2-[4-[4-[1-methyl-5-(3-methylbutan-2-yloxycarbonylamino)pyrazol-4-yl]phenyl]phenyl]acetic acid.

Molecular Properties

Compound Name2-[4-[4-[1-methyl-5-(3-methylbutan-2-yloxycarbonylamino)pyrazol-4-yl]phenyl]phenyl]acetic acid
PubChem CID70856580
Molecular FormulaC24H27N3O4
Molecular Weight421.50 g/mol
Exact Mass421.20
IUPAC Name2-[4-[4-[1-methyl-5-(3-methylbutan-2-yloxycarbonylamino)pyrazol-4-yl]phenyl]phenyl]acetic acid
SMILESCC(C)C(C)OC(=O)Nc1c(-c2ccc(-c3ccc(CC(=O)O)cc3)cc2)cnn1C
InChIInChI=1S/C24H27N3O4/c1-15(2)16(3)31-24(30)26-23-21(14-25-27(23)4)20-11-9-19(10-12-20)18-7-5-17(6-8-18)13-22(28)29/h5-12,14-16H,13H2,1-4H3,(H,26,30)(H,28,29)
InChIKeyOUJHRQVNUDPXHE-UHFFFAOYSA-N
XLogP4.97
TPSA93.45 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.50
LogP ≤ 54.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-[1-methyl-5-(3-methylbutan-2-yloxycarbonylamino)pyrazol-4-yl]phenyl]phenyl]acetic acid?
The IUPAC name of 2-[4-[4-[1-methyl-5-(3-methylbutan-2-yloxycarbonylamino)pyrazol-4-yl]phenyl]phenyl]acetic acid (CID 70856580) is 2-[4-[4-[1-methyl-5-(3-methylbutan-2-yloxycarbonylamino)pyrazol-4-yl]phenyl]phenyl]acetic acid.
What is the SMILES notation for 2-[4-[4-[1-methyl-5-(3-methylbutan-2-yloxycarbonylamino)pyrazol-4-yl]phenyl]phenyl]acetic acid?
The canonical SMILES for 2-[4-[4-[1-methyl-5-(3-methylbutan-2-yloxycarbonylamino)pyrazol-4-yl]phenyl]phenyl]acetic acid is CC(C)C(C)OC(=O)Nc1c(-c2ccc(-c3ccc(CC(=O)O)cc3)cc2)cnn1C.
What is the InChIKey of 2-[4-[4-[1-methyl-5-(3-methylbutan-2-yloxycarbonylamino)pyrazol-4-yl]phenyl]phenyl]acetic acid?
The InChIKey is OUJHRQVNUDPXHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27N3O4/c1-15(2)16(3)31-24(30)26-23-21(14-25-27(23)4)20-11-9-19(10-12-20)18-7-5-17(6-8-18)13-22(28)29/h5-12,14-16H,13H2,1-4H3,(H,26,30)(H,28,29).
What are the key properties of 2-[4-[4-[1-methyl-5-(3-methylbutan-2-yloxycarbonylamino)pyrazol-4-yl]phenyl]phenyl]acetic acid?
2-[4-[4-[1-methyl-5-(3-methylbutan-2-yloxycarbonylamino)pyrazol-4-yl]phenyl]phenyl]acetic acid has a molecular weight of 421.50 g/mol, XLogP of 4.97, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-[1-methyl-5-(3-methylbutan-2-yloxycarbonylamino)pyrazol-4-yl]phenyl]phenyl]acetic acid is sourced from PubChem (CID 70856580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).