2-chloro-N-[2-[4-(3-cyano-7-oxo-6-propan-2-yl-1H-pyrazolo[1,5-a]pyrimidin-5-yl)phenoxy]ethyl]acetamide

C20H20ClN5O3 — CID 171348643

IUPAC2-chloro-N-[2-[4-(3-cyano-7-oxo-6-propan-2-yl-1H-pyrazolo[1,5-a]pyrimidin-5-yl)phenoxy]ethyl]acetamide
SMILESCC(C)c1c(-c2ccc(OCCNC(=O)CCl)cc2)nc2c(C#N)c[nH]n2c1=O
InChIInChI=1S/C20H20ClN5O3/c1-12(2)17-18(25-19-14(10-22)11-24-26(19)20(17)28)13-3-5-15(6-4-13)29-8-7-23-16(27)9-21/h3-6,11-12,24H,7-9H2,1-2H3,(H,23,27)
InChIKeyXISGQCJGGCVJDE-UHFFFAOYSA-N
MW413.87 g/mol
LogP2.42
Rot. Bonds7

About 2-chloro-N-[2-[4-(3-cyano-7-oxo-6-propan-2-yl-1H-pyrazolo[1,5-a]pyrimidin-5-yl)phenoxy]ethyl]acetamide

2-chloro-N-[2-[4-(3-cyano-7-oxo-6-propan-2-yl-1H-pyrazolo[1,5-a]pyrimidin-5-yl)phenoxy]ethyl]acetamide (PubChem CID 171348643) has the molecular formula C20H20ClN5O3 and a molecular weight of 413.87 g/mol. Its IUPAC name is 2-chloro-N-[2-[4-(3-cyano-7-oxo-6-propan-2-yl-1H-pyrazolo[1,5-a]pyrimidin-5-yl)phenoxy]ethyl]acetamide.

Molecular Properties

Compound Name2-chloro-N-[2-[4-(3-cyano-7-oxo-6-propan-2-yl-1H-pyrazolo[1,5-a]pyrimidin-5-yl)phenoxy]ethyl]acetamide
PubChem CID171348643
Molecular FormulaC20H20ClN5O3
Molecular Weight413.87 g/mol
Exact Mass413.13
IUPAC Name2-chloro-N-[2-[4-(3-cyano-7-oxo-6-propan-2-yl-1H-pyrazolo[1,5-a]pyrimidin-5-yl)phenoxy]ethyl]acetamide
SMILESCC(C)c1c(-c2ccc(OCCNC(=O)CCl)cc2)nc2c(C#N)c[nH]n2c1=O
InChIInChI=1S/C20H20ClN5O3/c1-12(2)17-18(25-19-14(10-22)11-24-26(19)20(17)28)13-3-5-15(6-4-13)29-8-7-23-16(27)9-21/h3-6,11-12,24H,7-9H2,1-2H3,(H,23,27)
InChIKeyXISGQCJGGCVJDE-UHFFFAOYSA-N
XLogP2.42
TPSA112.28 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.87
LogP ≤ 52.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[2-[4-(3-cyano-7-oxo-6-propan-2-yl-1H-pyrazolo[1,5-a]pyrimidin-5-yl)phenoxy]ethyl]acetamide?
The IUPAC name of 2-chloro-N-[2-[4-(3-cyano-7-oxo-6-propan-2-yl-1H-pyrazolo[1,5-a]pyrimidin-5-yl)phenoxy]ethyl]acetamide (CID 171348643) is 2-chloro-N-[2-[4-(3-cyano-7-oxo-6-propan-2-yl-1H-pyrazolo[1,5-a]pyrimidin-5-yl)phenoxy]ethyl]acetamide.
What is the SMILES notation for 2-chloro-N-[2-[4-(3-cyano-7-oxo-6-propan-2-yl-1H-pyrazolo[1,5-a]pyrimidin-5-yl)phenoxy]ethyl]acetamide?
The canonical SMILES for 2-chloro-N-[2-[4-(3-cyano-7-oxo-6-propan-2-yl-1H-pyrazolo[1,5-a]pyrimidin-5-yl)phenoxy]ethyl]acetamide is CC(C)c1c(-c2ccc(OCCNC(=O)CCl)cc2)nc2c(C#N)c[nH]n2c1=O.
What is the InChIKey of 2-chloro-N-[2-[4-(3-cyano-7-oxo-6-propan-2-yl-1H-pyrazolo[1,5-a]pyrimidin-5-yl)phenoxy]ethyl]acetamide?
The InChIKey is XISGQCJGGCVJDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20ClN5O3/c1-12(2)17-18(25-19-14(10-22)11-24-26(19)20(17)28)13-3-5-15(6-4-13)29-8-7-23-16(27)9-21/h3-6,11-12,24H,7-9H2,1-2H3,(H,23,27).
What are the key properties of 2-chloro-N-[2-[4-(3-cyano-7-oxo-6-propan-2-yl-1H-pyrazolo[1,5-a]pyrimidin-5-yl)phenoxy]ethyl]acetamide?
2-chloro-N-[2-[4-(3-cyano-7-oxo-6-propan-2-yl-1H-pyrazolo[1,5-a]pyrimidin-5-yl)phenoxy]ethyl]acetamide has a molecular weight of 413.87 g/mol, XLogP of 2.42, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[2-[4-(3-cyano-7-oxo-6-propan-2-yl-1H-pyrazolo[1,5-a]pyrimidin-5-yl)phenoxy]ethyl]acetamide is sourced from PubChem (CID 171348643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).