4-(5-pyrimidin-2-yl-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl)benzoic acid

C16H13N5O2 — CID 11150934

IUPAC4-(5-pyrimidin-2-yl-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl)benzoic acid
SMILESO=C(O)c1ccc(-c2n[nH]c3c2CN(c2ncccn2)C3)cc1
InChIInChI=1S/C16H13N5O2/c22-15(23)11-4-2-10(3-5-11)14-12-8-21(9-13(12)19-20-14)16-17-6-1-7-18-16/h1-7H,8-9H2,(H,19,20)(H,22,23)
InChIKeyYXSZMIUEXNXQKS-UHFFFAOYSA-N
MW307.31 g/mol
LogP2.09
Rot. Bonds3

About 4-(5-pyrimidin-2-yl-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl)benzoic acid

4-(5-pyrimidin-2-yl-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl)benzoic acid (PubChem CID 11150934) has the molecular formula C16H13N5O2 and a molecular weight of 307.31 g/mol. Its IUPAC name is 4-(5-pyrimidin-2-yl-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl)benzoic acid.

Molecular Properties

Compound Name4-(5-pyrimidin-2-yl-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl)benzoic acid
PubChem CID11150934
Molecular FormulaC16H13N5O2
Molecular Weight307.31 g/mol
Exact Mass307.11
IUPAC Name4-(5-pyrimidin-2-yl-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl)benzoic acid
SMILESO=C(O)c1ccc(-c2n[nH]c3c2CN(c2ncccn2)C3)cc1
InChIInChI=1S/C16H13N5O2/c22-15(23)11-4-2-10(3-5-11)14-12-8-21(9-13(12)19-20-14)16-17-6-1-7-18-16/h1-7H,8-9H2,(H,19,20)(H,22,23)
InChIKeyYXSZMIUEXNXQKS-UHFFFAOYSA-N
XLogP2.09
TPSA95.00 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.31
LogP ≤ 52.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

6-(5-pyrimidin-2-yl-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl)pyridine-3-carboxylic acid
CID 11185910
4-(5-methyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl)benzoic acid
CID 110540115
4-[5-(3-amino-2-thiophen-2-ylpropanoyl)-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl]benzoic acid
CID 59136189
4-(4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridin-3-yl)benzoic acid
CID 110540362
(3-hydroxy-2-pyridinyl)-[3-(4-phenylphenyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]methanone
CID 56870256
1-[2-(3-phenyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl)pyrimidin-4-yl]piperidin-4-ol
CID 31192918
4-(5-propanoyl-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl)benzoic acid;6-(5-propanoyl-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl)pyridine-3-carboxylic acid;5-(5-propanoyl-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl)thiophene-2-carboxylic acid
CID 161088279
4-[5-[4-amino-2-(3-chlorophenyl)butanoyl]-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl]benzoic acid
CID 11154495
3-hydroxy-2-phenyl-1-(3-phenyl-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-5-yl)propan-1-one;bis(4-[5-(3-hydroxy-2-phenylpropanoyl)-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl]benzoic acid);4-[5-(4-hydroxy-2-pyridin-3-ylbutanoyl)-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl]benzoic acid
CID 158239185
2-[3-(4-phenylphenyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]acetamide
CID 56745125
4-pyrimidin-2-ylbenzoic acid;hydrochloride
CID 45117414
1-(4-phenylphenyl)-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone
CID 15950997

Frequently Asked Questions

What is the IUPAC name of 4-(5-pyrimidin-2-yl-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl)benzoic acid?
The IUPAC name of 4-(5-pyrimidin-2-yl-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl)benzoic acid (CID 11150934) is 4-(5-pyrimidin-2-yl-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl)benzoic acid.
What is the SMILES notation for 4-(5-pyrimidin-2-yl-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl)benzoic acid?
The canonical SMILES for 4-(5-pyrimidin-2-yl-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl)benzoic acid is O=C(O)c1ccc(-c2n[nH]c3c2CN(c2ncccn2)C3)cc1.
What is the InChIKey of 4-(5-pyrimidin-2-yl-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl)benzoic acid?
The InChIKey is YXSZMIUEXNXQKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13N5O2/c22-15(23)11-4-2-10(3-5-11)14-12-8-21(9-13(12)19-20-14)16-17-6-1-7-18-16/h1-7H,8-9H2,(H,19,20)(H,22,23).
What are the key properties of 4-(5-pyrimidin-2-yl-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl)benzoic acid?
4-(5-pyrimidin-2-yl-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl)benzoic acid has a molecular weight of 307.31 g/mol, XLogP of 2.09, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-pyrimidin-2-yl-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl)benzoic acid is sourced from PubChem (CID 11150934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).