1-[8-cyclopropyl-7-[(4-methoxyphenyl)methyl]-6-oxo-1H-purin-2-yl]pyrazole-4-carboxylic acid

C20H18N6O4 — CID 156762432

IUPAC1-[8-cyclopropyl-7-[(4-methoxyphenyl)methyl]-6-oxo-1H-purin-2-yl]pyrazole-4-carboxylic acid
SMILESCOc1ccc(Cn2c(C3CC3)nc3nc(-n4cc(C(=O)O)cn4)[nH]c(=O)c32)cc1
InChIInChI=1S/C20H18N6O4/c1-30-14-6-2-11(3-7-14)9-25-15-16(22-17(25)12-4-5-12)23-20(24-18(15)27)26-10-13(8-21-26)19(28)29/h2-3,6-8,10,12H,4-5,9H2,1H3,(H,28,29)(H,23,24,27)
InChIKeyGMVRDEXIRAITDX-UHFFFAOYSA-N
MW406.40 g/mol
LogP1.94
Rot. Bonds6

About 1-[8-cyclopropyl-7-[(4-methoxyphenyl)methyl]-6-oxo-1H-purin-2-yl]pyrazole-4-carboxylic acid

1-[8-cyclopropyl-7-[(4-methoxyphenyl)methyl]-6-oxo-1H-purin-2-yl]pyrazole-4-carboxylic acid (PubChem CID 156762432) has the molecular formula C20H18N6O4 and a molecular weight of 406.40 g/mol. Its IUPAC name is 1-[8-cyclopropyl-7-[(4-methoxyphenyl)methyl]-6-oxo-1H-purin-2-yl]pyrazole-4-carboxylic acid.

Molecular Properties

Compound Name1-[8-cyclopropyl-7-[(4-methoxyphenyl)methyl]-6-oxo-1H-purin-2-yl]pyrazole-4-carboxylic acid
PubChem CID156762432
Molecular FormulaC20H18N6O4
Molecular Weight406.40 g/mol
Exact Mass406.14
IUPAC Name1-[8-cyclopropyl-7-[(4-methoxyphenyl)methyl]-6-oxo-1H-purin-2-yl]pyrazole-4-carboxylic acid
SMILESCOc1ccc(Cn2c(C3CC3)nc3nc(-n4cc(C(=O)O)cn4)[nH]c(=O)c32)cc1
InChIInChI=1S/C20H18N6O4/c1-30-14-6-2-11(3-7-14)9-25-15-16(22-17(25)12-4-5-12)23-20(24-18(15)27)26-10-13(8-21-26)19(28)29/h2-3,6-8,10,12H,4-5,9H2,1H3,(H,28,29)(H,23,24,27)
InChIKeyGMVRDEXIRAITDX-UHFFFAOYSA-N
XLogP1.94
TPSA127.92 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.40
LogP ≤ 51.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-[8-cyclopropyl-7-[(4-methoxyphenyl)methyl]-6-oxo-1H-purin-2-yl]pyrazole-4-carboxylic acid?
The IUPAC name of 1-[8-cyclopropyl-7-[(4-methoxyphenyl)methyl]-6-oxo-1H-purin-2-yl]pyrazole-4-carboxylic acid (CID 156762432) is 1-[8-cyclopropyl-7-[(4-methoxyphenyl)methyl]-6-oxo-1H-purin-2-yl]pyrazole-4-carboxylic acid.
What is the SMILES notation for 1-[8-cyclopropyl-7-[(4-methoxyphenyl)methyl]-6-oxo-1H-purin-2-yl]pyrazole-4-carboxylic acid?
The canonical SMILES for 1-[8-cyclopropyl-7-[(4-methoxyphenyl)methyl]-6-oxo-1H-purin-2-yl]pyrazole-4-carboxylic acid is COc1ccc(Cn2c(C3CC3)nc3nc(-n4cc(C(=O)O)cn4)[nH]c(=O)c32)cc1.
What is the InChIKey of 1-[8-cyclopropyl-7-[(4-methoxyphenyl)methyl]-6-oxo-1H-purin-2-yl]pyrazole-4-carboxylic acid?
The InChIKey is GMVRDEXIRAITDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N6O4/c1-30-14-6-2-11(3-7-14)9-25-15-16(22-17(25)12-4-5-12)23-20(24-18(15)27)26-10-13(8-21-26)19(28)29/h2-3,6-8,10,12H,4-5,9H2,1H3,(H,28,29)(H,23,24,27).
What are the key properties of 1-[8-cyclopropyl-7-[(4-methoxyphenyl)methyl]-6-oxo-1H-purin-2-yl]pyrazole-4-carboxylic acid?
1-[8-cyclopropyl-7-[(4-methoxyphenyl)methyl]-6-oxo-1H-purin-2-yl]pyrazole-4-carboxylic acid has a molecular weight of 406.40 g/mol, XLogP of 1.94, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[8-cyclopropyl-7-[(4-methoxyphenyl)methyl]-6-oxo-1H-purin-2-yl]pyrazole-4-carboxylic acid is sourced from PubChem (CID 156762432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).