6-(2-chloroethyl)-N-(3,4,5-trimethoxyphenyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide

C18H19ClN4O4 — CID 998215

IUPAC6-(2-chloroethyl)-N-(3,4,5-trimethoxyphenyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide
SMILESCOc1cc(NC(=O)c2cc3ncc(CCCl)cn3n2)cc(OC)c1OC
InChIInChI=1S/C18H19ClN4O4/c1-25-14-6-12(7-15(26-2)17(14)27-3)21-18(24)13-8-16-20-9-11(4-5-19)10-23(16)22-13/h6-10H,4-5H2,1-3H3,(H,21,24)
InChIKeyBAEUBZPFIMVROM-UHFFFAOYSA-N
MW390.83 g/mol
LogP2.79
Rot. Bonds7

About 6-(2-chloroethyl)-N-(3,4,5-trimethoxyphenyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide

6-(2-chloroethyl)-N-(3,4,5-trimethoxyphenyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide (PubChem CID 998215) has the molecular formula C18H19ClN4O4 and a molecular weight of 390.83 g/mol. Its IUPAC name is 6-(2-chloroethyl)-N-(3,4,5-trimethoxyphenyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide.

Molecular Properties

Compound Name6-(2-chloroethyl)-N-(3,4,5-trimethoxyphenyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide
PubChem CID998215
Molecular FormulaC18H19ClN4O4
Molecular Weight390.83 g/mol
Exact Mass390.11
IUPAC Name6-(2-chloroethyl)-N-(3,4,5-trimethoxyphenyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide
SMILESCOc1cc(NC(=O)c2cc3ncc(CCCl)cn3n2)cc(OC)c1OC
InChIInChI=1S/C18H19ClN4O4/c1-25-14-6-12(7-15(26-2)17(14)27-3)21-18(24)13-8-16-20-9-11(4-5-19)10-23(16)22-13/h6-10H,4-5H2,1-3H3,(H,21,24)
InChIKeyBAEUBZPFIMVROM-UHFFFAOYSA-N
XLogP2.79
TPSA86.98 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.83
LogP ≤ 52.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

N-(3-aminopropyl)-6-(2-(3,4,5-trimethoxyphenylamino)-7H-pyrrolo[2,3-d]pyrimidin-7-yl)picolinamide
CID 44411002
N-(cyanomethyl)-6-(2-(3,4,5-trimethoxyphenylamino)-7H-pyrrolo[2,3-d]pyrimidin-7-yl)picolinamide
CID 44411003
N-(2-cyanoethyl)-6-(2-(3,4,5-trimethoxyphenylamino)-7H-pyrrolo[2,3-d]pyrimidin-7-yl)picolinamide
CID 44411010
N-(2-aminoethyl)-6-(2-(3,4,5-trimethoxyphenylamino)-7H-pyrrolo[2,3-d]pyrimidin-7-yl)picolinamide
CID 44411292
N-(2-(dimethylamino)ethyl)-6-(2-(3,4,5-trimethoxyphenylamino)-7H-pyrrolo[2,3-d]pyrimidin-7-yl)picolinamide
CID 44411423
N-(1,3-benzodioxol-5-yl)-6-bromo-2-pyrazolo[1,5-a]pyrimidinecarboxamide
CID 1258402
6-phenyl-1-propan-2-yl-N-(3,4,5-trimethoxyphenyl)pyrazolo[3,4-b]pyridine-4-carboxamide
CID 2542833
5-(4-methylphenyl)-7-(trifluoromethyl)-N-(3,4,5-trimethoxyphenyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 1038221
N-(3,4-dimethoxyphenyl)-7-methyl-5-phenylpyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 1103641
3-[5-(3,4,5-Trimethoxyanilino)pyrazolo[1,5-a]pyrimidin-3-yl]benzamide
CID 24993895
N-methyl-6-(2-(3,4,5-trimethoxyphenylamino)-7H-pyrrolo[2,3-d]pyrimidin-7-yl)picolinamide
CID 44411286
US9296747, Example 12
CID 118970893

Frequently Asked Questions

What is the IUPAC name of 6-(2-chloroethyl)-N-(3,4,5-trimethoxyphenyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide?
The IUPAC name of 6-(2-chloroethyl)-N-(3,4,5-trimethoxyphenyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide (CID 998215) is 6-(2-chloroethyl)-N-(3,4,5-trimethoxyphenyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide.
What is the SMILES notation for 6-(2-chloroethyl)-N-(3,4,5-trimethoxyphenyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide?
The canonical SMILES for 6-(2-chloroethyl)-N-(3,4,5-trimethoxyphenyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide is COc1cc(NC(=O)c2cc3ncc(CCCl)cn3n2)cc(OC)c1OC.
What is the InChIKey of 6-(2-chloroethyl)-N-(3,4,5-trimethoxyphenyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide?
The InChIKey is BAEUBZPFIMVROM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19ClN4O4/c1-25-14-6-12(7-15(26-2)17(14)27-3)21-18(24)13-8-16-20-9-11(4-5-19)10-23(16)22-13/h6-10H,4-5H2,1-3H3,(H,21,24).
What are the key properties of 6-(2-chloroethyl)-N-(3,4,5-trimethoxyphenyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide?
6-(2-chloroethyl)-N-(3,4,5-trimethoxyphenyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide has a molecular weight of 390.83 g/mol, XLogP of 2.79, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2-chloroethyl)-N-(3,4,5-trimethoxyphenyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide is sourced from PubChem (CID 998215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).