2-[4-[5-(1-benzylpyrazol-4-yl)-1-methyl-2-oxo-4-pyridinyl]pyrazol-1-yl]acetic acid

C21H19N5O3 — CID 135355299

IUPAC2-[4-[5-(1-benzylpyrazol-4-yl)-1-methyl-2-oxo-4-pyridinyl]pyrazol-1-yl]acetic acid
SMILESCn1cc(-c2cnn(Cc3ccccc3)c2)c(-c2cnn(CC(=O)O)c2)cc1=O
InChIInChI=1S/C21H19N5O3/c1-24-13-19(17-9-22-25(12-17)10-15-5-3-2-4-6-15)18(7-20(24)27)16-8-23-26(11-16)14-21(28)29/h2-9,11-13H,10,14H2,1H3,(H,28,29)
InChIKeyDWTGKRAJGTYEGG-UHFFFAOYSA-N
MW389.42 g/mol
LogP2.25
Rot. Bonds6

About 2-[4-[5-(1-benzylpyrazol-4-yl)-1-methyl-2-oxo-4-pyridinyl]pyrazol-1-yl]acetic acid

2-[4-[5-(1-benzylpyrazol-4-yl)-1-methyl-2-oxo-4-pyridinyl]pyrazol-1-yl]acetic acid (PubChem CID 135355299) has the molecular formula C21H19N5O3 and a molecular weight of 389.42 g/mol. Its IUPAC name is 2-[4-[5-(1-benzylpyrazol-4-yl)-1-methyl-2-oxo-4-pyridinyl]pyrazol-1-yl]acetic acid.

Molecular Properties

Compound Name2-[4-[5-(1-benzylpyrazol-4-yl)-1-methyl-2-oxo-4-pyridinyl]pyrazol-1-yl]acetic acid
PubChem CID135355299
Molecular FormulaC21H19N5O3
Molecular Weight389.42 g/mol
Exact Mass389.15
IUPAC Name2-[4-[5-(1-benzylpyrazol-4-yl)-1-methyl-2-oxo-4-pyridinyl]pyrazol-1-yl]acetic acid
SMILESCn1cc(-c2cnn(Cc3ccccc3)c2)c(-c2cnn(CC(=O)O)c2)cc1=O
InChIInChI=1S/C21H19N5O3/c1-24-13-19(17-9-22-25(12-17)10-15-5-3-2-4-6-15)18(7-20(24)27)16-8-23-26(11-16)14-21(28)29/h2-9,11-13H,10,14H2,1H3,(H,28,29)
InChIKeyDWTGKRAJGTYEGG-UHFFFAOYSA-N
XLogP2.25
TPSA94.94 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.42
LogP ≤ 52.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}

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Related Compounds

US10617680, Example 160
CID 135355041
US10617680, Example 149
CID 135355382
US10617680, Example 6
CID 135355311
US10617680, Example 21
CID 135355395
US10617680, Example 26
CID 135355442
US10617680, Example 135
CID 135355120
US10617680, Example 132
CID 135355137
US10617680, Example 163
CID 135355146
US10617680, Example 108
CID 135355148
US10617680, Example 111
CID 135355190
US10617680, Example 47
CID 135355225
US10617680, Example 41
CID 135355226

Frequently Asked Questions

What is the IUPAC name of 2-[4-[5-(1-benzylpyrazol-4-yl)-1-methyl-2-oxo-4-pyridinyl]pyrazol-1-yl]acetic acid?
The IUPAC name of 2-[4-[5-(1-benzylpyrazol-4-yl)-1-methyl-2-oxo-4-pyridinyl]pyrazol-1-yl]acetic acid (CID 135355299) is 2-[4-[5-(1-benzylpyrazol-4-yl)-1-methyl-2-oxo-4-pyridinyl]pyrazol-1-yl]acetic acid.
What is the SMILES notation for 2-[4-[5-(1-benzylpyrazol-4-yl)-1-methyl-2-oxo-4-pyridinyl]pyrazol-1-yl]acetic acid?
The canonical SMILES for 2-[4-[5-(1-benzylpyrazol-4-yl)-1-methyl-2-oxo-4-pyridinyl]pyrazol-1-yl]acetic acid is Cn1cc(-c2cnn(Cc3ccccc3)c2)c(-c2cnn(CC(=O)O)c2)cc1=O.
What is the InChIKey of 2-[4-[5-(1-benzylpyrazol-4-yl)-1-methyl-2-oxo-4-pyridinyl]pyrazol-1-yl]acetic acid?
The InChIKey is DWTGKRAJGTYEGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N5O3/c1-24-13-19(17-9-22-25(12-17)10-15-5-3-2-4-6-15)18(7-20(24)27)16-8-23-26(11-16)14-21(28)29/h2-9,11-13H,10,14H2,1H3,(H,28,29).
What are the key properties of 2-[4-[5-(1-benzylpyrazol-4-yl)-1-methyl-2-oxo-4-pyridinyl]pyrazol-1-yl]acetic acid?
2-[4-[5-(1-benzylpyrazol-4-yl)-1-methyl-2-oxo-4-pyridinyl]pyrazol-1-yl]acetic acid has a molecular weight of 389.42 g/mol, XLogP of 2.25, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[5-(1-benzylpyrazol-4-yl)-1-methyl-2-oxo-4-pyridinyl]pyrazol-1-yl]acetic acid is sourced from PubChem (CID 135355299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).