2-[5-cyano-2-[4-(2-methylphenoxy)phenyl]-3,4-dihydropyrazol-3-yl]acetic acid

C19H17N3O3 — CID 90158812

IUPAC2-[5-cyano-2-[4-(2-methylphenoxy)phenyl]-3,4-dihydropyrazol-3-yl]acetic acid
SMILESCc1ccccc1Oc1ccc(N2N=C(C#N)CC2CC(=O)O)cc1
InChIInChI=1S/C19H17N3O3/c1-13-4-2-3-5-18(13)25-17-8-6-15(7-9-17)22-16(11-19(23)24)10-14(12-20)21-22/h2-9,16H,10-11H2,1H3,(H,23,24)
InChIKeySUXXGISLPXYDDV-UHFFFAOYSA-N
MW335.36 g/mol
LogP3.72
Rot. Bonds5

About 2-[5-cyano-2-[4-(2-methylphenoxy)phenyl]-3,4-dihydropyrazol-3-yl]acetic acid

2-[5-cyano-2-[4-(2-methylphenoxy)phenyl]-3,4-dihydropyrazol-3-yl]acetic acid (PubChem CID 90158812) has the molecular formula C19H17N3O3 and a molecular weight of 335.36 g/mol. Its IUPAC name is 2-[5-cyano-2-[4-(2-methylphenoxy)phenyl]-3,4-dihydropyrazol-3-yl]acetic acid.

Molecular Properties

Compound Name2-[5-cyano-2-[4-(2-methylphenoxy)phenyl]-3,4-dihydropyrazol-3-yl]acetic acid
PubChem CID90158812
Molecular FormulaC19H17N3O3
Molecular Weight335.36 g/mol
Exact Mass335.13
IUPAC Name2-[5-cyano-2-[4-(2-methylphenoxy)phenyl]-3,4-dihydropyrazol-3-yl]acetic acid
SMILESCc1ccccc1Oc1ccc(N2N=C(C#N)CC2CC(=O)O)cc1
InChIInChI=1S/C19H17N3O3/c1-13-4-2-3-5-18(13)25-17-8-6-15(7-9-17)22-16(11-19(23)24)10-14(12-20)21-22/h2-9,16H,10-11H2,1H3,(H,23,24)
InChIKeySUXXGISLPXYDDV-UHFFFAOYSA-N
XLogP3.72
TPSA85.92 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.36
LogP ≤ 53.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[5-cyano-2-[4-(2-methylphenoxy)phenyl]-3,4-dihydropyrazol-3-yl]acetic acid?
The IUPAC name of 2-[5-cyano-2-[4-(2-methylphenoxy)phenyl]-3,4-dihydropyrazol-3-yl]acetic acid (CID 90158812) is 2-[5-cyano-2-[4-(2-methylphenoxy)phenyl]-3,4-dihydropyrazol-3-yl]acetic acid.
What is the SMILES notation for 2-[5-cyano-2-[4-(2-methylphenoxy)phenyl]-3,4-dihydropyrazol-3-yl]acetic acid?
The canonical SMILES for 2-[5-cyano-2-[4-(2-methylphenoxy)phenyl]-3,4-dihydropyrazol-3-yl]acetic acid is Cc1ccccc1Oc1ccc(N2N=C(C#N)CC2CC(=O)O)cc1.
What is the InChIKey of 2-[5-cyano-2-[4-(2-methylphenoxy)phenyl]-3,4-dihydropyrazol-3-yl]acetic acid?
The InChIKey is SUXXGISLPXYDDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17N3O3/c1-13-4-2-3-5-18(13)25-17-8-6-15(7-9-17)22-16(11-19(23)24)10-14(12-20)21-22/h2-9,16H,10-11H2,1H3,(H,23,24).
What are the key properties of 2-[5-cyano-2-[4-(2-methylphenoxy)phenyl]-3,4-dihydropyrazol-3-yl]acetic acid?
2-[5-cyano-2-[4-(2-methylphenoxy)phenyl]-3,4-dihydropyrazol-3-yl]acetic acid has a molecular weight of 335.36 g/mol, XLogP of 3.72, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-cyano-2-[4-(2-methylphenoxy)phenyl]-3,4-dihydropyrazol-3-yl]acetic acid is sourced from PubChem (CID 90158812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).