N-(3-chloro-4-fluorophenyl)-2-[1-[(3S)-1,1-dioxothiolan-3-yl]-5-oxopyrazolo[4,5-d]pyrimidin-4-yl]acetamide

C17H15ClFN5O4S — CID 39885813

IUPACN-(3-chloro-4-fluorophenyl)-2-[1-[(3S)-1,1-dioxothiolan-3-yl]-5-oxopyrazolo[4,5-d]pyrimidin-4-yl]acetamide
SMILESO=C(Cn1c(=O)ncc2c1cnn2[C@H]1CCS(=O)(=O)C1)Nc1ccc(F)c(Cl)c1
InChIInChI=1S/C17H15ClFN5O4S/c18-12-5-10(1-2-13(12)19)22-16(25)8-23-14-7-21-24(15(14)6-20-17(23)26)11-3-4-29(27,28)9-11/h1-2,5-7,11H,3-4,8-9H2,(H,22,25)/t11-/m0/s1
InChIKeyNCBXVKZPBNLZTQ-NSHDSACASA-N
MW439.86 g/mol
LogP1.38
Rot. Bonds4

About N-(3-chloro-4-fluorophenyl)-2-[1-[(3S)-1,1-dioxothiolan-3-yl]-5-oxopyrazolo[4,5-d]pyrimidin-4-yl]acetamide

N-(3-chloro-4-fluorophenyl)-2-[1-[(3S)-1,1-dioxothiolan-3-yl]-5-oxopyrazolo[4,5-d]pyrimidin-4-yl]acetamide (PubChem CID 39885813) has the molecular formula C17H15ClFN5O4S and a molecular weight of 439.86 g/mol. Its IUPAC name is N-(3-chloro-4-fluorophenyl)-2-[1-[(3S)-1,1-dioxothiolan-3-yl]-5-oxopyrazolo[4,5-d]pyrimidin-4-yl]acetamide.

Molecular Properties

Compound NameN-(3-chloro-4-fluorophenyl)-2-[1-[(3S)-1,1-dioxothiolan-3-yl]-5-oxopyrazolo[4,5-d]pyrimidin-4-yl]acetamide
PubChem CID39885813
Molecular FormulaC17H15ClFN5O4S
Molecular Weight439.86 g/mol
Exact Mass439.05
IUPAC NameN-(3-chloro-4-fluorophenyl)-2-[1-[(3S)-1,1-dioxothiolan-3-yl]-5-oxopyrazolo[4,5-d]pyrimidin-4-yl]acetamide
SMILESO=C(Cn1c(=O)ncc2c1cnn2[C@H]1CCS(=O)(=O)C1)Nc1ccc(F)c(Cl)c1
InChIInChI=1S/C17H15ClFN5O4S/c18-12-5-10(1-2-13(12)19)22-16(25)8-23-14-7-21-24(15(14)6-20-17(23)26)11-3-4-29(27,28)9-11/h1-2,5-7,11H,3-4,8-9H2,(H,22,25)/t11-/m0/s1
InChIKeyNCBXVKZPBNLZTQ-NSHDSACASA-N
XLogP1.38
TPSA115.95 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.86
LogP ≤ 51.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

N-(3-chloro-4-fluorophenyl)-2-[1-[(3R)-1,1-dioxothiolan-3-yl]-5-oxopyrazolo[4,5-d]pyrimidin-4-yl]acetamide
CID 39885809
2-[1-(1,1-dioxothiolan-3-yl)-5-oxopyrazolo[4,5-d]pyrimidin-4-yl]-N-[2-(trifluoromethyl)phenyl]acetamide
CID 56725752
2-[1-(1,1-dioxothiolan-3-yl)-5-oxopyrazolo[4,5-d]pyrimidin-4-yl]-N-[(4-methylphenyl)methyl]acetamide
CID 56725755
4-[2-(2,4-dimethylphenyl)-2-oxoethyl]-1-[(3R)-1,1-dioxothiolan-3-yl]pyrazolo[4,5-d]pyrimidin-5-one
CID 39885620
N-(3-chloro-4-fluorophenyl)-1-(1,1-dioxothiolan-3-yl)-5-propan-2-ylpyrazole-3-carboxamide
CID 20997404
N-(3-chloro-4-fluorophenyl)-1-[(3R)-1,1-dioxothiolan-3-yl]-6-oxo-4,5-dihydropyridazine-3-carboxamide
CID 25498808
N-(3-chloro-4-fluorophenyl)-2-(2,4,8,8-tetraoxo-8λ6-thia-1,3-diazaspiro[4.5]decan-3-yl)acetamide
CID 91892517
N-(3-chloro-4-fluorophenyl)-2-[4-(4-cyclopentyl-1-methyl-5-oxo-1,2,4-triazol-3-yl)piperidin-1-yl]acetamide
CID 121118010
2-(3-chloro-4-fluoro-N-methylanilino)-N-[2-(1,1-dioxothiolan-3-yl)-5-methylpyrazol-3-yl]acetamide
CID 138999548
1-[2-(3-chloro-4-fluoroanilino)-2-oxoethyl]pyrazole-4-carboxylic acid
CID 19502522
N-(3-chloro-4-fluorophenyl)-2-(4-cyclopropyl-5-oxo-3-thiophen-2-yl-1,2,4-triazol-1-yl)acetamide
CID 90542234
2-[1-[(3R)-1,1-dioxothiolan-3-yl]-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]-N-[4-(trifluoromethoxy)phenyl]acetamide
CID 27377552

Frequently Asked Questions

What is the IUPAC name of N-(3-chloro-4-fluorophenyl)-2-[1-[(3S)-1,1-dioxothiolan-3-yl]-5-oxopyrazolo[4,5-d]pyrimidin-4-yl]acetamide?
The IUPAC name of N-(3-chloro-4-fluorophenyl)-2-[1-[(3S)-1,1-dioxothiolan-3-yl]-5-oxopyrazolo[4,5-d]pyrimidin-4-yl]acetamide (CID 39885813) is N-(3-chloro-4-fluorophenyl)-2-[1-[(3S)-1,1-dioxothiolan-3-yl]-5-oxopyrazolo[4,5-d]pyrimidin-4-yl]acetamide.
What is the SMILES notation for N-(3-chloro-4-fluorophenyl)-2-[1-[(3S)-1,1-dioxothiolan-3-yl]-5-oxopyrazolo[4,5-d]pyrimidin-4-yl]acetamide?
The canonical SMILES for N-(3-chloro-4-fluorophenyl)-2-[1-[(3S)-1,1-dioxothiolan-3-yl]-5-oxopyrazolo[4,5-d]pyrimidin-4-yl]acetamide is O=C(Cn1c(=O)ncc2c1cnn2[C@H]1CCS(=O)(=O)C1)Nc1ccc(F)c(Cl)c1.
What is the InChIKey of N-(3-chloro-4-fluorophenyl)-2-[1-[(3S)-1,1-dioxothiolan-3-yl]-5-oxopyrazolo[4,5-d]pyrimidin-4-yl]acetamide?
The InChIKey is NCBXVKZPBNLZTQ-NSHDSACASA-N. The full InChI is InChI=1S/C17H15ClFN5O4S/c18-12-5-10(1-2-13(12)19)22-16(25)8-23-14-7-21-24(15(14)6-20-17(23)26)11-3-4-29(27,28)9-11/h1-2,5-7,11H,3-4,8-9H2,(H,22,25)/t11-/m0/s1.
What are the key properties of N-(3-chloro-4-fluorophenyl)-2-[1-[(3S)-1,1-dioxothiolan-3-yl]-5-oxopyrazolo[4,5-d]pyrimidin-4-yl]acetamide?
N-(3-chloro-4-fluorophenyl)-2-[1-[(3S)-1,1-dioxothiolan-3-yl]-5-oxopyrazolo[4,5-d]pyrimidin-4-yl]acetamide has a molecular weight of 439.86 g/mol, XLogP of 1.38, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chloro-4-fluorophenyl)-2-[1-[(3S)-1,1-dioxothiolan-3-yl]-5-oxopyrazolo[4,5-d]pyrimidin-4-yl]acetamide is sourced from PubChem (CID 39885813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).