N-[2-[1-(3-chlorophenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]-5-methylpyrazol-3-yl]-2-methoxyacetamide

C18H16ClN7O3 — CID 135880908

IUPACN-[2-[1-(3-chlorophenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]-5-methylpyrazol-3-yl]-2-methoxyacetamide
SMILESCOCC(=O)Nc1cc(C)nn1-c1nc2c(cnn2-c2cccc(Cl)c2)c(=O)[nH]1
InChIInChI=1S/C18H16ClN7O3/c1-10-6-14(21-15(27)9-29-2)26(24-10)18-22-16-13(17(28)23-18)8-20-25(16)12-5-3-4-11(19)7-12/h3-8H,9H2,1-2H3,(H,21,27)(H,22,23,28)
InChIKeyGYFTXUJEPARWLQ-UHFFFAOYSA-N
MW413.83 g/mol
LogP1.84
Rot. Bonds5

About N-[2-[1-(3-chlorophenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]-5-methylpyrazol-3-yl]-2-methoxyacetamide

N-[2-[1-(3-chlorophenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]-5-methylpyrazol-3-yl]-2-methoxyacetamide (PubChem CID 135880908) has the molecular formula C18H16ClN7O3 and a molecular weight of 413.83 g/mol. Its IUPAC name is N-[2-[1-(3-chlorophenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]-5-methylpyrazol-3-yl]-2-methoxyacetamide.

Molecular Properties

Compound NameN-[2-[1-(3-chlorophenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]-5-methylpyrazol-3-yl]-2-methoxyacetamide
PubChem CID135880908
Molecular FormulaC18H16ClN7O3
Molecular Weight413.83 g/mol
Exact Mass413.10
IUPAC NameN-[2-[1-(3-chlorophenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]-5-methylpyrazol-3-yl]-2-methoxyacetamide
SMILESCOCC(=O)Nc1cc(C)nn1-c1nc2c(cnn2-c2cccc(Cl)c2)c(=O)[nH]1
InChIInChI=1S/C18H16ClN7O3/c1-10-6-14(21-15(27)9-29-2)26(24-10)18-22-16-13(17(28)23-18)8-20-25(16)12-5-3-4-11(19)7-12/h3-8H,9H2,1-2H3,(H,21,27)(H,22,23,28)
InChIKeyGYFTXUJEPARWLQ-UHFFFAOYSA-N
XLogP1.84
TPSA119.72 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.83
LogP ≤ 51.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

CID 70496411
CID 70496411
CID 58063334
CID 58063334
CID 58063487
CID 58063487
CID 71993390
CID 71993390
CID 697713
CID 697713
CID 122190842
CID 122190842
CID 135880912
CID 135880912
CID 135880932
CID 135880932
CID 135880952
CID 135880952
CID 135880954
CID 135880954
CID 135880957
CID 135880957
CID 2815097
CID 2815097

Frequently Asked Questions

What is the IUPAC name of N-[2-[1-(3-chlorophenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]-5-methylpyrazol-3-yl]-2-methoxyacetamide?
The IUPAC name of N-[2-[1-(3-chlorophenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]-5-methylpyrazol-3-yl]-2-methoxyacetamide (CID 135880908) is N-[2-[1-(3-chlorophenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]-5-methylpyrazol-3-yl]-2-methoxyacetamide.
What is the SMILES notation for N-[2-[1-(3-chlorophenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]-5-methylpyrazol-3-yl]-2-methoxyacetamide?
The canonical SMILES for N-[2-[1-(3-chlorophenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]-5-methylpyrazol-3-yl]-2-methoxyacetamide is COCC(=O)Nc1cc(C)nn1-c1nc2c(cnn2-c2cccc(Cl)c2)c(=O)[nH]1.
What is the InChIKey of N-[2-[1-(3-chlorophenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]-5-methylpyrazol-3-yl]-2-methoxyacetamide?
The InChIKey is GYFTXUJEPARWLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16ClN7O3/c1-10-6-14(21-15(27)9-29-2)26(24-10)18-22-16-13(17(28)23-18)8-20-25(16)12-5-3-4-11(19)7-12/h3-8H,9H2,1-2H3,(H,21,27)(H,22,23,28).
What are the key properties of N-[2-[1-(3-chlorophenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]-5-methylpyrazol-3-yl]-2-methoxyacetamide?
N-[2-[1-(3-chlorophenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]-5-methylpyrazol-3-yl]-2-methoxyacetamide has a molecular weight of 413.83 g/mol, XLogP of 1.84, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[1-(3-chlorophenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]-5-methylpyrazol-3-yl]-2-methoxyacetamide is sourced from PubChem (CID 135880908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).