1-methyl-4-[2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-5-yl]pyrazole-3-carboxylic acid

C19H16N6O2 — CID 118072863

IUPAC1-methyl-4-[2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-5-yl]pyrazole-3-carboxylic acid
SMILESCn1cc(-c2cccc(-c3ncc(-c4cn(C)nc4C(=O)O)cn3)c2)cn1
InChIInChI=1S/C19H16N6O2/c1-24-10-15(9-22-24)12-4-3-5-13(6-12)18-20-7-14(8-21-18)16-11-25(2)23-17(16)19(26)27/h3-11H,1-2H3,(H,26,27)
InChIKeyQEZDURVBGZJIRL-UHFFFAOYSA-N
MW360.38 g/mol
LogP2.64
Rot. Bonds4

About 1-methyl-4-[2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-5-yl]pyrazole-3-carboxylic acid

1-methyl-4-[2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-5-yl]pyrazole-3-carboxylic acid (PubChem CID 118072863) has the molecular formula C19H16N6O2 and a molecular weight of 360.38 g/mol. Its IUPAC name is 1-methyl-4-[2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-5-yl]pyrazole-3-carboxylic acid.

Molecular Properties

Compound Name1-methyl-4-[2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-5-yl]pyrazole-3-carboxylic acid
PubChem CID118072863
Molecular FormulaC19H16N6O2
Molecular Weight360.38 g/mol
Exact Mass360.13
IUPAC Name1-methyl-4-[2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-5-yl]pyrazole-3-carboxylic acid
SMILESCn1cc(-c2cccc(-c3ncc(-c4cn(C)nc4C(=O)O)cn3)c2)cn1
InChIInChI=1S/C19H16N6O2/c1-24-10-15(9-22-24)12-4-3-5-13(6-12)18-20-7-14(8-21-18)16-11-25(2)23-17(16)19(26)27/h3-11H,1-2H3,(H,26,27)
InChIKeyQEZDURVBGZJIRL-UHFFFAOYSA-N
XLogP2.64
TPSA98.72 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.38
LogP ≤ 52.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

2-[3-(1-methylpyrazol-4-yl)phenyl]-5-(1-piperidin-4-ylpyrazol-4-yl)pyrimidine;2,2,2-trifluoroacetic acid
CID 118227135
4-[4-[2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-5-yl]pyrazol-1-yl]cyclohexan-1-one
CID 72943398
4-[3-(hydroxymethyl)phenyl]-1-methylpyrazole-3-carboxylic acid
CID 170457592
1-[4-[2-[1-(1-acetylpiperidin-4-yl)-4-[2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-5-yl]pyrazol-3-yl]-4-[2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-5-yl]-3H-pyrazol-1-yl]piperidin-1-yl]-2,2,2-trifluoroethanone
CID 162594388
1-(3-hydroxypyrrolidin-1-yl)-2-[4-[2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-5-yl]pyrazol-1-yl]ethanone
CID 72944763
5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-amine;hydrochloride
CID 155661131
N-[4-[4-[2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-5-yl]pyrazol-1-yl]cyclohexyl]acetamide
CID 72943282
1-methyl-4-pyrimidin-2-ylpyrazole-3-carboxylic acid
CID 130298603
4-(5-fluoropyrimidin-2-yl)-1-methylpyrazole-3-carboxylic acid
CID 127255845
1-[3-(hydroxymethyl)-4-[4-[2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-5-yl]pyrazol-1-yl]piperidin-1-yl]ethanone
CID 118227178
3-[4-[2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-5-yl]pyrazol-1-yl]cyclohexane-1-carboxylate
CID 140877997
1-(2-methylmorpholin-4-yl)-2-[4-[2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-5-yl]pyrazol-1-yl]ethanone
CID 72944865

Frequently Asked Questions

What is the IUPAC name of 1-methyl-4-[2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-5-yl]pyrazole-3-carboxylic acid?
The IUPAC name of 1-methyl-4-[2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-5-yl]pyrazole-3-carboxylic acid (CID 118072863) is 1-methyl-4-[2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-5-yl]pyrazole-3-carboxylic acid.
What is the SMILES notation for 1-methyl-4-[2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-5-yl]pyrazole-3-carboxylic acid?
The canonical SMILES for 1-methyl-4-[2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-5-yl]pyrazole-3-carboxylic acid is Cn1cc(-c2cccc(-c3ncc(-c4cn(C)nc4C(=O)O)cn3)c2)cn1.
What is the InChIKey of 1-methyl-4-[2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-5-yl]pyrazole-3-carboxylic acid?
The InChIKey is QEZDURVBGZJIRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16N6O2/c1-24-10-15(9-22-24)12-4-3-5-13(6-12)18-20-7-14(8-21-18)16-11-25(2)23-17(16)19(26)27/h3-11H,1-2H3,(H,26,27).
What are the key properties of 1-methyl-4-[2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-5-yl]pyrazole-3-carboxylic acid?
1-methyl-4-[2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-5-yl]pyrazole-3-carboxylic acid has a molecular weight of 360.38 g/mol, XLogP of 2.64, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-4-[2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-5-yl]pyrazole-3-carboxylic acid is sourced from PubChem (CID 118072863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).