4-[(4-phenylpyrazol-1-yl)methyl]pyrimidine-5-carboxylic acid

C15H12N4O2 — CID 102973952

IUPAC4-[(4-phenylpyrazol-1-yl)methyl]pyrimidine-5-carboxylic acid
SMILESO=C(O)c1cncnc1Cn1cc(-c2ccccc2)cn1
InChIInChI=1S/C15H12N4O2/c20-15(21)13-7-16-10-17-14(13)9-19-8-12(6-18-19)11-4-2-1-3-5-11/h1-8,10H,9H2,(H,20,21)
InChIKeyYKCBKDGGHFBFNT-UHFFFAOYSA-N
MW280.29 g/mol
LogP2.09
Rot. Bonds4

About 4-[(4-phenylpyrazol-1-yl)methyl]pyrimidine-5-carboxylic acid

4-[(4-phenylpyrazol-1-yl)methyl]pyrimidine-5-carboxylic acid (PubChem CID 102973952) has the molecular formula C15H12N4O2 and a molecular weight of 280.29 g/mol. Its IUPAC name is 4-[(4-phenylpyrazol-1-yl)methyl]pyrimidine-5-carboxylic acid.

Molecular Properties

Compound Name4-[(4-phenylpyrazol-1-yl)methyl]pyrimidine-5-carboxylic acid
PubChem CID102973952
Molecular FormulaC15H12N4O2
Molecular Weight280.29 g/mol
Exact Mass280.10
IUPAC Name4-[(4-phenylpyrazol-1-yl)methyl]pyrimidine-5-carboxylic acid
SMILESO=C(O)c1cncnc1Cn1cc(-c2ccccc2)cn1
InChIInChI=1S/C15H12N4O2/c20-15(21)13-7-16-10-17-14(13)9-19-8-12(6-18-19)11-4-2-1-3-5-11/h1-8,10H,9H2,(H,20,21)
InChIKeyYKCBKDGGHFBFNT-UHFFFAOYSA-N
XLogP2.09
TPSA80.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.29
LogP ≤ 52.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[(4-phenylpyrazol-1-yl)methyl]pyrimidine-5-carboxylic acid?
The IUPAC name of 4-[(4-phenylpyrazol-1-yl)methyl]pyrimidine-5-carboxylic acid (CID 102973952) is 4-[(4-phenylpyrazol-1-yl)methyl]pyrimidine-5-carboxylic acid.
What is the SMILES notation for 4-[(4-phenylpyrazol-1-yl)methyl]pyrimidine-5-carboxylic acid?
The canonical SMILES for 4-[(4-phenylpyrazol-1-yl)methyl]pyrimidine-5-carboxylic acid is O=C(O)c1cncnc1Cn1cc(-c2ccccc2)cn1.
What is the InChIKey of 4-[(4-phenylpyrazol-1-yl)methyl]pyrimidine-5-carboxylic acid?
The InChIKey is YKCBKDGGHFBFNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12N4O2/c20-15(21)13-7-16-10-17-14(13)9-19-8-12(6-18-19)11-4-2-1-3-5-11/h1-8,10H,9H2,(H,20,21).
What are the key properties of 4-[(4-phenylpyrazol-1-yl)methyl]pyrimidine-5-carboxylic acid?
4-[(4-phenylpyrazol-1-yl)methyl]pyrimidine-5-carboxylic acid has a molecular weight of 280.29 g/mol, XLogP of 2.09, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-phenylpyrazol-1-yl)methyl]pyrimidine-5-carboxylic acid is sourced from PubChem (CID 102973952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).