1-[1-[cyclopropyl-(4-methylphenyl)methyl]-7-oxo-6H-pyrazolo[4,5-d]pyrimidin-5-yl]pyrazole-4-carboxylic acid

C20H18N6O3 — CID 137150417

IUPAC1-[1-[cyclopropyl-(4-methylphenyl)methyl]-7-oxo-6H-pyrazolo[4,5-d]pyrimidin-5-yl]pyrazole-4-carboxylic acid
SMILESCc1ccc(C(C2CC2)n2ncc3nc(-n4cc(C(=O)O)cn4)[nH]c(=O)c32)cc1
InChIInChI=1S/C20H18N6O3/c1-11-2-4-12(5-3-11)16(13-6-7-13)26-17-15(9-22-26)23-20(24-18(17)27)25-10-14(8-21-25)19(28)29/h2-5,8-10,13,16H,6-7H2,1H3,(H,28,29)(H,23,24,27)
InChIKeyFFUXKSILZBMESX-UHFFFAOYSA-N
MW390.40 g/mol
LogP2.31
Rot. Bonds5

About 1-[1-[cyclopropyl-(4-methylphenyl)methyl]-7-oxo-6H-pyrazolo[4,5-d]pyrimidin-5-yl]pyrazole-4-carboxylic acid

1-[1-[cyclopropyl-(4-methylphenyl)methyl]-7-oxo-6H-pyrazolo[4,5-d]pyrimidin-5-yl]pyrazole-4-carboxylic acid (PubChem CID 137150417) has the molecular formula C20H18N6O3 and a molecular weight of 390.40 g/mol. Its IUPAC name is 1-[1-[cyclopropyl-(4-methylphenyl)methyl]-7-oxo-6H-pyrazolo[4,5-d]pyrimidin-5-yl]pyrazole-4-carboxylic acid.

Molecular Properties

Compound Name1-[1-[cyclopropyl-(4-methylphenyl)methyl]-7-oxo-6H-pyrazolo[4,5-d]pyrimidin-5-yl]pyrazole-4-carboxylic acid
PubChem CID137150417
Molecular FormulaC20H18N6O3
Molecular Weight390.40 g/mol
Exact Mass390.14
IUPAC Name1-[1-[cyclopropyl-(4-methylphenyl)methyl]-7-oxo-6H-pyrazolo[4,5-d]pyrimidin-5-yl]pyrazole-4-carboxylic acid
SMILESCc1ccc(C(C2CC2)n2ncc3nc(-n4cc(C(=O)O)cn4)[nH]c(=O)c32)cc1
InChIInChI=1S/C20H18N6O3/c1-11-2-4-12(5-3-11)16(13-6-7-13)26-17-15(9-22-26)23-20(24-18(17)27)25-10-14(8-21-25)19(28)29/h2-5,8-10,13,16H,6-7H2,1H3,(H,28,29)(H,23,24,27)
InChIKeyFFUXKSILZBMESX-UHFFFAOYSA-N
XLogP2.31
TPSA118.69 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.40
LogP ≤ 52.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[1-[cyclopropyl-(4-methylphenyl)methyl]-7-oxo-6H-pyrazolo[4,5-d]pyrimidin-5-yl]pyrazole-4-carboxylic acid?
The IUPAC name of 1-[1-[cyclopropyl-(4-methylphenyl)methyl]-7-oxo-6H-pyrazolo[4,5-d]pyrimidin-5-yl]pyrazole-4-carboxylic acid (CID 137150417) is 1-[1-[cyclopropyl-(4-methylphenyl)methyl]-7-oxo-6H-pyrazolo[4,5-d]pyrimidin-5-yl]pyrazole-4-carboxylic acid.
What is the SMILES notation for 1-[1-[cyclopropyl-(4-methylphenyl)methyl]-7-oxo-6H-pyrazolo[4,5-d]pyrimidin-5-yl]pyrazole-4-carboxylic acid?
The canonical SMILES for 1-[1-[cyclopropyl-(4-methylphenyl)methyl]-7-oxo-6H-pyrazolo[4,5-d]pyrimidin-5-yl]pyrazole-4-carboxylic acid is Cc1ccc(C(C2CC2)n2ncc3nc(-n4cc(C(=O)O)cn4)[nH]c(=O)c32)cc1.
What is the InChIKey of 1-[1-[cyclopropyl-(4-methylphenyl)methyl]-7-oxo-6H-pyrazolo[4,5-d]pyrimidin-5-yl]pyrazole-4-carboxylic acid?
The InChIKey is FFUXKSILZBMESX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N6O3/c1-11-2-4-12(5-3-11)16(13-6-7-13)26-17-15(9-22-26)23-20(24-18(17)27)25-10-14(8-21-25)19(28)29/h2-5,8-10,13,16H,6-7H2,1H3,(H,28,29)(H,23,24,27).
What are the key properties of 1-[1-[cyclopropyl-(4-methylphenyl)methyl]-7-oxo-6H-pyrazolo[4,5-d]pyrimidin-5-yl]pyrazole-4-carboxylic acid?
1-[1-[cyclopropyl-(4-methylphenyl)methyl]-7-oxo-6H-pyrazolo[4,5-d]pyrimidin-5-yl]pyrazole-4-carboxylic acid has a molecular weight of 390.40 g/mol, XLogP of 2.31, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[cyclopropyl-(4-methylphenyl)methyl]-7-oxo-6H-pyrazolo[4,5-d]pyrimidin-5-yl]pyrazole-4-carboxylic acid is sourced from PubChem (CID 137150417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).