2-(4-chloro-2-methylphenyl)-7-(difluoromethyl)-5-(3,4-dimethoxyphenyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine

C22H22ClF2N3O2 — CID 151226303

IUPAC2-(4-chloro-2-methylphenyl)-7-(difluoromethyl)-5-(3,4-dimethoxyphenyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine
SMILESCOc1ccc(C2CC(C(F)F)n3nc(-c4ccc(Cl)cc4C)cc3N2)cc1OC
InChIInChI=1S/C22H22ClF2N3O2/c1-12-8-14(23)5-6-15(12)17-11-21-26-16(10-18(22(24)25)28(21)27-17)13-4-7-19(29-2)20(9-13)30-3/h4-9,11,16,18,22,26H,10H2,1-3H3
InChIKeyNNIPWILLDXERMB-UHFFFAOYSA-N
MW433.89 g/mol
LogP5.89
Rot. Bonds5

About 2-(4-chloro-2-methylphenyl)-7-(difluoromethyl)-5-(3,4-dimethoxyphenyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine

2-(4-chloro-2-methylphenyl)-7-(difluoromethyl)-5-(3,4-dimethoxyphenyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine (PubChem CID 151226303) has the molecular formula C22H22ClF2N3O2 and a molecular weight of 433.89 g/mol. Its IUPAC name is 2-(4-chloro-2-methylphenyl)-7-(difluoromethyl)-5-(3,4-dimethoxyphenyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine.

Molecular Properties

Compound Name2-(4-chloro-2-methylphenyl)-7-(difluoromethyl)-5-(3,4-dimethoxyphenyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine
PubChem CID151226303
Molecular FormulaC22H22ClF2N3O2
Molecular Weight433.89 g/mol
Exact Mass433.14
IUPAC Name2-(4-chloro-2-methylphenyl)-7-(difluoromethyl)-5-(3,4-dimethoxyphenyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine
SMILESCOc1ccc(C2CC(C(F)F)n3nc(-c4ccc(Cl)cc4C)cc3N2)cc1OC
InChIInChI=1S/C22H22ClF2N3O2/c1-12-8-14(23)5-6-15(12)17-11-21-26-16(10-18(22(24)25)28(21)27-17)13-4-7-19(29-2)20(9-13)30-3/h4-9,11,16,18,22,26H,10H2,1-3H3
InChIKeyNNIPWILLDXERMB-UHFFFAOYSA-N
XLogP5.89
TPSA48.31 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500433.89
LogP ≤ 55.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2,5-diazabicyclo[2.2.1]heptan-2-yl-[4-[7-(difluoromethyl)-5-(3,4-dimethoxyphenyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]-3-fluorophenyl]methanone
CID 137293580
2-[4-[7-(difluoromethyl)-5-(3,4-dimethoxyphenyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]phenyl]-N-piperidin-4-ylacetamide;hydrochloride
CID 140622490
(5R,7R)-7-(difluoromethyl)-5-(4-methoxyphenyl)-2-methyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine
CID 136786246
2-[4-[7-(difluoromethyl)-5-(3,4-dimethoxyphenyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]phenyl]-1-(2-methylpiperazin-1-yl)ethanone
CID 136634278
4-[7-(difluoromethyl)-5-(3,4-dimethoxyphenyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]-2-fluoro-N-[(3S)-piperidin-3-yl]benzamide;hydrochloride
CID 139666864
(5R,7S)-5-(3,4-dimethoxyphenyl)-2-(2-methyl-4-pyridinyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine
CID 137010317
N-(3-chloro-4-methylphenyl)-5-(3,4-dimethoxyphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 4608746
5-(4-chlorophenyl)-7-(3,4-dimethoxyphenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-amine
CID 3154584
(5S,7S)-N-[1-[(4-chlorophenyl)methyl]-5-methylpyrazol-3-yl]-5-(3,4-dimethoxyphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 2167025
(5S,7S)-5-(3,4-dimethoxyphenyl)-N-(2,3-dimethylphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 136853515
(5R,7R)-5-(3,4-dichlorophenyl)-7-(3,4-dimethoxyphenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-amine
CID 1085818
(5S,7R)-N-(3-chloro-4-methoxyphenyl)-5-(4-chlorophenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 136853401

Frequently Asked Questions

What is the IUPAC name of 2-(4-chloro-2-methylphenyl)-7-(difluoromethyl)-5-(3,4-dimethoxyphenyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine?
The IUPAC name of 2-(4-chloro-2-methylphenyl)-7-(difluoromethyl)-5-(3,4-dimethoxyphenyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine (CID 151226303) is 2-(4-chloro-2-methylphenyl)-7-(difluoromethyl)-5-(3,4-dimethoxyphenyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine.
What is the SMILES notation for 2-(4-chloro-2-methylphenyl)-7-(difluoromethyl)-5-(3,4-dimethoxyphenyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine?
The canonical SMILES for 2-(4-chloro-2-methylphenyl)-7-(difluoromethyl)-5-(3,4-dimethoxyphenyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine is COc1ccc(C2CC(C(F)F)n3nc(-c4ccc(Cl)cc4C)cc3N2)cc1OC.
What is the InChIKey of 2-(4-chloro-2-methylphenyl)-7-(difluoromethyl)-5-(3,4-dimethoxyphenyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine?
The InChIKey is NNIPWILLDXERMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22ClF2N3O2/c1-12-8-14(23)5-6-15(12)17-11-21-26-16(10-18(22(24)25)28(21)27-17)13-4-7-19(29-2)20(9-13)30-3/h4-9,11,16,18,22,26H,10H2,1-3H3.
What are the key properties of 2-(4-chloro-2-methylphenyl)-7-(difluoromethyl)-5-(3,4-dimethoxyphenyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine?
2-(4-chloro-2-methylphenyl)-7-(difluoromethyl)-5-(3,4-dimethoxyphenyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine has a molecular weight of 433.89 g/mol, XLogP of 5.89, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chloro-2-methylphenyl)-7-(difluoromethyl)-5-(3,4-dimethoxyphenyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine is sourced from PubChem (CID 151226303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).