2-[1-(4-chlorophenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]-N-(oxolan-2-ylmethyl)acetamide

C18H18ClN5O3 — CID 3243611

IUPAC2-[1-(4-chlorophenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]-N-(oxolan-2-ylmethyl)acetamide
SMILESO=C(Cn1cnc2c(cnn2-c2ccc(Cl)cc2)c1=O)NCC1CCCO1
InChIInChI=1S/C18H18ClN5O3/c19-12-3-5-13(6-4-12)24-17-15(9-22-24)18(26)23(11-21-17)10-16(25)20-8-14-2-1-7-27-14/h3-6,9,11,14H,1-2,7-8,10H2,(H,20,25)
InChIKeyJGJQJWVRSRYWCS-UHFFFAOYSA-N
MW387.83 g/mol
LogP1.53
Rot. Bonds5

About 2-[1-(4-chlorophenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]-N-(oxolan-2-ylmethyl)acetamide

2-[1-(4-chlorophenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]-N-(oxolan-2-ylmethyl)acetamide (PubChem CID 3243611) has the molecular formula C18H18ClN5O3 and a molecular weight of 387.83 g/mol. Its IUPAC name is 2-[1-(4-chlorophenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]-N-(oxolan-2-ylmethyl)acetamide.

Molecular Properties

Compound Name2-[1-(4-chlorophenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]-N-(oxolan-2-ylmethyl)acetamide
PubChem CID3243611
Molecular FormulaC18H18ClN5O3
Molecular Weight387.83 g/mol
Exact Mass387.11
IUPAC Name2-[1-(4-chlorophenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]-N-(oxolan-2-ylmethyl)acetamide
SMILESO=C(Cn1cnc2c(cnn2-c2ccc(Cl)cc2)c1=O)NCC1CCCO1
InChIInChI=1S/C18H18ClN5O3/c19-12-3-5-13(6-4-12)24-17-15(9-22-24)18(26)23(11-21-17)10-16(25)20-8-14-2-1-7-27-14/h3-6,9,11,14H,1-2,7-8,10H2,(H,20,25)
InChIKeyJGJQJWVRSRYWCS-UHFFFAOYSA-N
XLogP1.53
TPSA91.04 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.83
LogP ≤ 51.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

CID 3227789
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CID 135465285
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CID 648379
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CID 3240514
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CID 3245361
CID 3245361
CID 5310010
CID 5310010
CID 5310584
CID 5310584
CID 16194974
CID 16194974
CID 135558482
CID 135558482
CID 135530326
CID 135530326
CID 3244703
CID 3244703
CID 3236332
CID 3236332

Frequently Asked Questions

What is the IUPAC name of 2-[1-(4-chlorophenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]-N-(oxolan-2-ylmethyl)acetamide?
The IUPAC name of 2-[1-(4-chlorophenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]-N-(oxolan-2-ylmethyl)acetamide (CID 3243611) is 2-[1-(4-chlorophenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]-N-(oxolan-2-ylmethyl)acetamide.
What is the SMILES notation for 2-[1-(4-chlorophenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]-N-(oxolan-2-ylmethyl)acetamide?
The canonical SMILES for 2-[1-(4-chlorophenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]-N-(oxolan-2-ylmethyl)acetamide is O=C(Cn1cnc2c(cnn2-c2ccc(Cl)cc2)c1=O)NCC1CCCO1.
What is the InChIKey of 2-[1-(4-chlorophenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]-N-(oxolan-2-ylmethyl)acetamide?
The InChIKey is JGJQJWVRSRYWCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18ClN5O3/c19-12-3-5-13(6-4-12)24-17-15(9-22-24)18(26)23(11-21-17)10-16(25)20-8-14-2-1-7-27-14/h3-6,9,11,14H,1-2,7-8,10H2,(H,20,25).
What are the key properties of 2-[1-(4-chlorophenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]-N-(oxolan-2-ylmethyl)acetamide?
2-[1-(4-chlorophenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]-N-(oxolan-2-ylmethyl)acetamide has a molecular weight of 387.83 g/mol, XLogP of 1.53, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(4-chlorophenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]-N-(oxolan-2-ylmethyl)acetamide is sourced from PubChem (CID 3243611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).