N-(4-chloro-3-fluorophenyl)-N'-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-3-yl)oxamide

C14H13ClFN5O2 — CID 135923235

IUPACN-(4-chloro-3-fluorophenyl)-N'-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-3-yl)oxamide
SMILESO=C(Nc1ccc(Cl)c(F)c1)C(=O)Nc1cnn2c1NCCC2
InChIInChI=1S/C14H13ClFN5O2/c15-9-3-2-8(6-10(9)16)19-13(22)14(23)20-11-7-18-21-5-1-4-17-12(11)21/h2-3,6-7,17H,1,4-5H2,(H,19,22)(H,20,23)
InChIKeyMUEIVYWXLHTGOC-UHFFFAOYSA-N
MW337.74 g/mol
LogP2.07
Rot. Bonds2

About N-(4-chloro-3-fluorophenyl)-N'-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-3-yl)oxamide

N-(4-chloro-3-fluorophenyl)-N'-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-3-yl)oxamide (PubChem CID 135923235) has the molecular formula C14H13ClFN5O2 and a molecular weight of 337.74 g/mol. Its IUPAC name is N-(4-chloro-3-fluorophenyl)-N'-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-3-yl)oxamide.

Molecular Properties

Compound NameN-(4-chloro-3-fluorophenyl)-N'-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-3-yl)oxamide
PubChem CID135923235
Molecular FormulaC14H13ClFN5O2
Molecular Weight337.74 g/mol
Exact Mass337.07
IUPAC NameN-(4-chloro-3-fluorophenyl)-N'-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-3-yl)oxamide
SMILESO=C(Nc1ccc(Cl)c(F)c1)C(=O)Nc1cnn2c1NCCC2
InChIInChI=1S/C14H13ClFN5O2/c15-9-3-2-8(6-10(9)16)19-13(22)14(23)20-11-7-18-21-5-1-4-17-12(11)21/h2-3,6-7,17H,1,4-5H2,(H,19,22)(H,20,23)
InChIKeyMUEIVYWXLHTGOC-UHFFFAOYSA-N
XLogP2.07
TPSA88.05 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.74
LogP ≤ 52.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(4-chloro-3-fluorophenyl)-N'-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-3-yl)oxamide?
The IUPAC name of N-(4-chloro-3-fluorophenyl)-N'-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-3-yl)oxamide (CID 135923235) is N-(4-chloro-3-fluorophenyl)-N'-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-3-yl)oxamide.
What is the SMILES notation for N-(4-chloro-3-fluorophenyl)-N'-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-3-yl)oxamide?
The canonical SMILES for N-(4-chloro-3-fluorophenyl)-N'-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-3-yl)oxamide is O=C(Nc1ccc(Cl)c(F)c1)C(=O)Nc1cnn2c1NCCC2.
What is the InChIKey of N-(4-chloro-3-fluorophenyl)-N'-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-3-yl)oxamide?
The InChIKey is MUEIVYWXLHTGOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13ClFN5O2/c15-9-3-2-8(6-10(9)16)19-13(22)14(23)20-11-7-18-21-5-1-4-17-12(11)21/h2-3,6-7,17H,1,4-5H2,(H,19,22)(H,20,23).
What are the key properties of N-(4-chloro-3-fluorophenyl)-N'-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-3-yl)oxamide?
N-(4-chloro-3-fluorophenyl)-N'-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-3-yl)oxamide has a molecular weight of 337.74 g/mol, XLogP of 2.07, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-chloro-3-fluorophenyl)-N'-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-3-yl)oxamide is sourced from PubChem (CID 135923235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).