6-[(2-chloro-4-fluorophenyl)methyl]-5,7-dimethyl-N-(oxolan-2-ylmethyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide

C21H22ClFN4O2 — CID 4119482

IUPAC6-[(2-chloro-4-fluorophenyl)methyl]-5,7-dimethyl-N-(oxolan-2-ylmethyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESCc1nc2c(C(=O)NCC3CCCO3)cnn2c(C)c1Cc1ccc(F)cc1Cl
InChIInChI=1S/C21H22ClFN4O2/c1-12-17(8-14-5-6-15(23)9-19(14)22)13(2)27-20(26-12)18(11-25-27)21(28)24-10-16-4-3-7-29-16/h5-6,9,11,16H,3-4,7-8,10H2,1-2H3,(H,24,28)
InChIKeyBDMLISPFAJGUQD-UHFFFAOYSA-N
MW416.88 g/mol
LogP3.64
Rot. Bonds5

About 6-[(2-chloro-4-fluorophenyl)methyl]-5,7-dimethyl-N-(oxolan-2-ylmethyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide

6-[(2-chloro-4-fluorophenyl)methyl]-5,7-dimethyl-N-(oxolan-2-ylmethyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide (PubChem CID 4119482) has the molecular formula C21H22ClFN4O2 and a molecular weight of 416.88 g/mol. Its IUPAC name is 6-[(2-chloro-4-fluorophenyl)methyl]-5,7-dimethyl-N-(oxolan-2-ylmethyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide.

Molecular Properties

Compound Name6-[(2-chloro-4-fluorophenyl)methyl]-5,7-dimethyl-N-(oxolan-2-ylmethyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide
PubChem CID4119482
Molecular FormulaC21H22ClFN4O2
Molecular Weight416.88 g/mol
Exact Mass416.14
IUPAC Name6-[(2-chloro-4-fluorophenyl)methyl]-5,7-dimethyl-N-(oxolan-2-ylmethyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESCc1nc2c(C(=O)NCC3CCCO3)cnn2c(C)c1Cc1ccc(F)cc1Cl
InChIInChI=1S/C21H22ClFN4O2/c1-12-17(8-14-5-6-15(23)9-19(14)22)13(2)27-20(26-12)18(11-25-27)21(28)24-10-16-4-3-7-29-16/h5-6,9,11,16H,3-4,7-8,10H2,1-2H3,(H,24,28)
InChIKeyBDMLISPFAJGUQD-UHFFFAOYSA-N
XLogP3.64
TPSA68.52 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.88
LogP ≤ 53.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

6-benzyl-5,7-dimethyl-N-(oxolan-2-ylmethyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 4586027
5-(4-fluorophenyl)-N-(oxolan-2-ylmethyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 3131909
5-(5-ethylthiophen-2-yl)-N-(oxolan-2-ylmethyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 17023713
6-[(2,5-dichlorophenyl)methyl]-N-(2-methoxyethyl)-5,7-dimethylpyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 24771504
1-tert-butyl-5-methyl-N-(oxolan-2-ylmethyl)pyrazole-4-carboxamide
CID 42818036
5-(furan-2-yl)-N-[[(2S)-oxolan-2-yl]methyl]-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 6991804
1-(3-fluorophenyl)-N-(oxolan-2-ylmethyl)-5-propan-2-ylpyrazole-4-carboxamide
CID 24712301
5-fluoro-2-iodo-N-[[(2R)-oxolan-2-yl]methyl]benzamide
CID 95155012
N-(oxolan-2-ylmethyl)-7-(trifluoromethyl)-5-(3,4,5-trimethoxyphenyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 4118986
[6-[(2-chlorophenyl)methyl]-5,7-dimethylpyrazolo[1,5-a]pyrimidin-3-yl]-pyrrolidin-1-ylmethanone
CID 3262969
2-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-N-[[(2R)-oxolan-2-yl]methyl]acetamide
CID 25491166
4,5-difluoro-2-methyl-N-[[(2R)-oxolan-2-yl]methyl]benzamide
CID 7391199

Frequently Asked Questions

What is the IUPAC name of 6-[(2-chloro-4-fluorophenyl)methyl]-5,7-dimethyl-N-(oxolan-2-ylmethyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The IUPAC name of 6-[(2-chloro-4-fluorophenyl)methyl]-5,7-dimethyl-N-(oxolan-2-ylmethyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide (CID 4119482) is 6-[(2-chloro-4-fluorophenyl)methyl]-5,7-dimethyl-N-(oxolan-2-ylmethyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide.
What is the SMILES notation for 6-[(2-chloro-4-fluorophenyl)methyl]-5,7-dimethyl-N-(oxolan-2-ylmethyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The canonical SMILES for 6-[(2-chloro-4-fluorophenyl)methyl]-5,7-dimethyl-N-(oxolan-2-ylmethyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide is Cc1nc2c(C(=O)NCC3CCCO3)cnn2c(C)c1Cc1ccc(F)cc1Cl.
What is the InChIKey of 6-[(2-chloro-4-fluorophenyl)methyl]-5,7-dimethyl-N-(oxolan-2-ylmethyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The InChIKey is BDMLISPFAJGUQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22ClFN4O2/c1-12-17(8-14-5-6-15(23)9-19(14)22)13(2)27-20(26-12)18(11-25-27)21(28)24-10-16-4-3-7-29-16/h5-6,9,11,16H,3-4,7-8,10H2,1-2H3,(H,24,28).
What are the key properties of 6-[(2-chloro-4-fluorophenyl)methyl]-5,7-dimethyl-N-(oxolan-2-ylmethyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide?
6-[(2-chloro-4-fluorophenyl)methyl]-5,7-dimethyl-N-(oxolan-2-ylmethyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide has a molecular weight of 416.88 g/mol, XLogP of 3.64, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(2-chloro-4-fluorophenyl)methyl]-5,7-dimethyl-N-(oxolan-2-ylmethyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide is sourced from PubChem (CID 4119482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).