N-[3-(4-chlorophenyl)-5-(cyclohexylmethyl)-7-oxo-1H-pyrazolo[4,3-d]pyrimidin-6-yl]-2-phenylacetamide

C26H26ClN5O2 — CID 46880830

IUPACN-[3-(4-chlorophenyl)-5-(cyclohexylmethyl)-7-oxo-1H-pyrazolo[4,3-d]pyrimidin-6-yl]-2-phenylacetamide
SMILESO=C(Cc1ccccc1)Nn1c(CC2CCCCC2)nc2c(-c3ccc(Cl)cc3)n[nH]c2c1=O
InChIInChI=1S/C26H26ClN5O2/c27-20-13-11-19(12-14-20)23-24-25(30-29-23)26(34)32(21(28-24)15-17-7-3-1-4-8-17)31-22(33)16-18-9-5-2-6-10-18/h2,5-6,9-14,17H,1,3-4,7-8,15-16H2,(H,29,30)(H,31,33)
InChIKeyGTBRXLOVTBRTBM-UHFFFAOYSA-N
MW475.98 g/mol
LogP4.88
Rot. Bonds6

About N-[3-(4-chlorophenyl)-5-(cyclohexylmethyl)-7-oxo-1H-pyrazolo[4,3-d]pyrimidin-6-yl]-2-phenylacetamide

N-[3-(4-chlorophenyl)-5-(cyclohexylmethyl)-7-oxo-1H-pyrazolo[4,3-d]pyrimidin-6-yl]-2-phenylacetamide (PubChem CID 46880830) has the molecular formula C26H26ClN5O2 and a molecular weight of 475.98 g/mol. Its IUPAC name is N-[3-(4-chlorophenyl)-5-(cyclohexylmethyl)-7-oxo-1H-pyrazolo[4,3-d]pyrimidin-6-yl]-2-phenylacetamide.

Molecular Properties

Compound NameN-[3-(4-chlorophenyl)-5-(cyclohexylmethyl)-7-oxo-1H-pyrazolo[4,3-d]pyrimidin-6-yl]-2-phenylacetamide
PubChem CID46880830
Molecular FormulaC26H26ClN5O2
Molecular Weight475.98 g/mol
Exact Mass475.18
IUPAC NameN-[3-(4-chlorophenyl)-5-(cyclohexylmethyl)-7-oxo-1H-pyrazolo[4,3-d]pyrimidin-6-yl]-2-phenylacetamide
SMILESO=C(Cc1ccccc1)Nn1c(CC2CCCCC2)nc2c(-c3ccc(Cl)cc3)n[nH]c2c1=O
InChIInChI=1S/C26H26ClN5O2/c27-20-13-11-19(12-14-20)23-24-25(30-29-23)26(34)32(21(28-24)15-17-7-3-1-4-8-17)31-22(33)16-18-9-5-2-6-10-18/h2,5-6,9-14,17H,1,3-4,7-8,15-16H2,(H,29,30)(H,31,33)
InChIKeyGTBRXLOVTBRTBM-UHFFFAOYSA-N
XLogP4.88
TPSA92.67 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.98
LogP ≤ 54.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[3-(4-chlorophenyl)-5-(cyclohexylmethyl)-7-oxo-1H-pyrazolo[4,3-d]pyrimidin-6-yl]-2-phenylacetamide?
The IUPAC name of N-[3-(4-chlorophenyl)-5-(cyclohexylmethyl)-7-oxo-1H-pyrazolo[4,3-d]pyrimidin-6-yl]-2-phenylacetamide (CID 46880830) is N-[3-(4-chlorophenyl)-5-(cyclohexylmethyl)-7-oxo-1H-pyrazolo[4,3-d]pyrimidin-6-yl]-2-phenylacetamide.
What is the SMILES notation for N-[3-(4-chlorophenyl)-5-(cyclohexylmethyl)-7-oxo-1H-pyrazolo[4,3-d]pyrimidin-6-yl]-2-phenylacetamide?
The canonical SMILES for N-[3-(4-chlorophenyl)-5-(cyclohexylmethyl)-7-oxo-1H-pyrazolo[4,3-d]pyrimidin-6-yl]-2-phenylacetamide is O=C(Cc1ccccc1)Nn1c(CC2CCCCC2)nc2c(-c3ccc(Cl)cc3)n[nH]c2c1=O.
What is the InChIKey of N-[3-(4-chlorophenyl)-5-(cyclohexylmethyl)-7-oxo-1H-pyrazolo[4,3-d]pyrimidin-6-yl]-2-phenylacetamide?
The InChIKey is GTBRXLOVTBRTBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26ClN5O2/c27-20-13-11-19(12-14-20)23-24-25(30-29-23)26(34)32(21(28-24)15-17-7-3-1-4-8-17)31-22(33)16-18-9-5-2-6-10-18/h2,5-6,9-14,17H,1,3-4,7-8,15-16H2,(H,29,30)(H,31,33).
What are the key properties of N-[3-(4-chlorophenyl)-5-(cyclohexylmethyl)-7-oxo-1H-pyrazolo[4,3-d]pyrimidin-6-yl]-2-phenylacetamide?
N-[3-(4-chlorophenyl)-5-(cyclohexylmethyl)-7-oxo-1H-pyrazolo[4,3-d]pyrimidin-6-yl]-2-phenylacetamide has a molecular weight of 475.98 g/mol, XLogP of 4.88, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(4-chlorophenyl)-5-(cyclohexylmethyl)-7-oxo-1H-pyrazolo[4,3-d]pyrimidin-6-yl]-2-phenylacetamide is sourced from PubChem (CID 46880830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).