4-[4-[1-methyl-3-(6-methyl-2-pyridinyl)pyrazol-4-yl]-2-pyridinyl]benzoic acid

C22H18N4O2 — CID 58612141

IUPAC4-[4-[1-methyl-3-(6-methyl-2-pyridinyl)pyrazol-4-yl]-2-pyridinyl]benzoic acid
SMILESCc1cccc(-c2nn(C)cc2-c2ccnc(-c3ccc(C(=O)O)cc3)c2)n1
InChIInChI=1S/C22H18N4O2/c1-14-4-3-5-19(24-14)21-18(13-26(2)25-21)17-10-11-23-20(12-17)15-6-8-16(9-7-15)22(27)28/h3-13H,1-2H3,(H,27,28)
InChIKeyYFBKOVLQWJIHSL-UHFFFAOYSA-N
MW370.41 g/mol
LogP4.22
Rot. Bonds4

About 4-[4-[1-methyl-3-(6-methyl-2-pyridinyl)pyrazol-4-yl]-2-pyridinyl]benzoic acid

4-[4-[1-methyl-3-(6-methyl-2-pyridinyl)pyrazol-4-yl]-2-pyridinyl]benzoic acid (PubChem CID 58612141) has the molecular formula C22H18N4O2 and a molecular weight of 370.41 g/mol. Its IUPAC name is 4-[4-[1-methyl-3-(6-methyl-2-pyridinyl)pyrazol-4-yl]-2-pyridinyl]benzoic acid.

Molecular Properties

Compound Name4-[4-[1-methyl-3-(6-methyl-2-pyridinyl)pyrazol-4-yl]-2-pyridinyl]benzoic acid
PubChem CID58612141
Molecular FormulaC22H18N4O2
Molecular Weight370.41 g/mol
Exact Mass370.14
IUPAC Name4-[4-[1-methyl-3-(6-methyl-2-pyridinyl)pyrazol-4-yl]-2-pyridinyl]benzoic acid
SMILESCc1cccc(-c2nn(C)cc2-c2ccnc(-c3ccc(C(=O)O)cc3)c2)n1
InChIInChI=1S/C22H18N4O2/c1-14-4-3-5-19(24-14)21-18(13-26(2)25-21)17-10-11-23-20(12-17)15-6-8-16(9-7-15)22(27)28/h3-13H,1-2H3,(H,27,28)
InChIKeyYFBKOVLQWJIHSL-UHFFFAOYSA-N
XLogP4.22
TPSA80.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.41
LogP ≤ 54.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-(1,5-dimethyl-1H-pyrazol-4-yl)quinoline-4-carboxylic acid
CID 3164943
2-[(5-Methyl-1H-pyrazol-1-yl)methyl]-4-quinolinecarboxylic acid
CID 6485411
1-(2-Aminoethyl)-3-[2-(Quinolin-3-Yl)pyridin-4-Yl]-1h-Pyrazole-5-Carboxylic Acid
CID 9826115
4-[7,7,10,10-Tetramethyl-1-(pyridin-3-ylmethyl)-4,5,8,9-tetrahydronaphtho[2,3-g]indazol-3-yl]benzoic acid
CID 10458344
4-[5-(5,5,8,8-Tetramethyl-5,6,7,8-tetrahydro-quinoxalin-2-yl)-1H-pyrazol-3-yl]-benzoic acid
CID 10690943
Benzoic acid, 4-(5-(1,5-bis(1-methylethyl)-1H-pyrazol-3-yl)-1H-pyrrol-2-yl)-
CID 135525244
2-(1-ethyl-1H-pyrazol-4-yl)quinoline-4-carboxylic acid
CID 6485380
1-phenyl-3-(pyridin-3-yl)-1H-pyrazole-4-carboxylic acid
CID 752171
1-benzyl-3-(pyridin-3-yl)-1H-pyrazole-4-carboxylic acid
CID 2497643
4-(5-Pentylpyridin-2-yl)benzoic acid
CID 2053671
Methyl 4-(4-(3-(pyridin-2-yl)-1H-pyrazol-4-yl)pyridin-2-yl)benzoate
CID 11508699
2-phenyl-3-(4-pyridyl)-5-[(4-carboxy)phenyl]-1H-pyrrole
CID 44323661

Frequently Asked Questions

What is the IUPAC name of 4-[4-[1-methyl-3-(6-methyl-2-pyridinyl)pyrazol-4-yl]-2-pyridinyl]benzoic acid?
The IUPAC name of 4-[4-[1-methyl-3-(6-methyl-2-pyridinyl)pyrazol-4-yl]-2-pyridinyl]benzoic acid (CID 58612141) is 4-[4-[1-methyl-3-(6-methyl-2-pyridinyl)pyrazol-4-yl]-2-pyridinyl]benzoic acid.
What is the SMILES notation for 4-[4-[1-methyl-3-(6-methyl-2-pyridinyl)pyrazol-4-yl]-2-pyridinyl]benzoic acid?
The canonical SMILES for 4-[4-[1-methyl-3-(6-methyl-2-pyridinyl)pyrazol-4-yl]-2-pyridinyl]benzoic acid is Cc1cccc(-c2nn(C)cc2-c2ccnc(-c3ccc(C(=O)O)cc3)c2)n1.
What is the InChIKey of 4-[4-[1-methyl-3-(6-methyl-2-pyridinyl)pyrazol-4-yl]-2-pyridinyl]benzoic acid?
The InChIKey is YFBKOVLQWJIHSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18N4O2/c1-14-4-3-5-19(24-14)21-18(13-26(2)25-21)17-10-11-23-20(12-17)15-6-8-16(9-7-15)22(27)28/h3-13H,1-2H3,(H,27,28).
What are the key properties of 4-[4-[1-methyl-3-(6-methyl-2-pyridinyl)pyrazol-4-yl]-2-pyridinyl]benzoic acid?
4-[4-[1-methyl-3-(6-methyl-2-pyridinyl)pyrazol-4-yl]-2-pyridinyl]benzoic acid has a molecular weight of 370.41 g/mol, XLogP of 4.22, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[1-methyl-3-(6-methyl-2-pyridinyl)pyrazol-4-yl]-2-pyridinyl]benzoic acid is sourced from PubChem (CID 58612141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).