[3-chloro-5-(3,4-dimethoxyphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]methanol

C16H17ClF3N3O3 — CID 646591

IUPAC[3-chloro-5-(3,4-dimethoxyphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]methanol
SMILESCOc1ccc(C2CC(C(F)(F)F)n3nc(CO)c(Cl)c3N2)cc1OC
InChIInChI=1S/C16H17ClF3N3O3/c1-25-11-4-3-8(5-12(11)26-2)9-6-13(16(18,19)20)23-15(21-9)14(17)10(7-24)22-23/h3-5,9,13,21,24H,6-7H2,1-2H3
InChIKeyHSKRPZAISUYPBS-UHFFFAOYSA-N
MW391.78 g/mol
LogP3.71
Rot. Bonds4

About [3-chloro-5-(3,4-dimethoxyphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]methanol

[3-chloro-5-(3,4-dimethoxyphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]methanol (PubChem CID 646591) has the molecular formula C16H17ClF3N3O3 and a molecular weight of 391.78 g/mol. Its IUPAC name is [3-chloro-5-(3,4-dimethoxyphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]methanol.

Molecular Properties

Compound Name[3-chloro-5-(3,4-dimethoxyphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]methanol
PubChem CID646591
Molecular FormulaC16H17ClF3N3O3
Molecular Weight391.78 g/mol
Exact Mass391.09
IUPAC Name[3-chloro-5-(3,4-dimethoxyphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]methanol
SMILESCOc1ccc(C2CC(C(F)(F)F)n3nc(CO)c(Cl)c3N2)cc1OC
InChIInChI=1S/C16H17ClF3N3O3/c1-25-11-4-3-8(5-12(11)26-2)9-6-13(16(18,19)20)23-15(21-9)14(17)10(7-24)22-23/h3-5,9,13,21,24H,6-7H2,1-2H3
InChIKeyHSKRPZAISUYPBS-UHFFFAOYSA-N
XLogP3.71
TPSA68.54 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.78
LogP ≤ 53.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

3-Chloro-5-(3,4-dimethoxyphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 654087
3-Chloro-5-(3,4-dimethoxyphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxylic acid
CID 2884651
5-(3,4-Dimethoxyphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxylic acid
CID 645544
3-Chloro-5-(3,4-dimethoxyphenyl)-2-(1-pyrrolidinylcarbonyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine
CID 2884988
N-(tert-butyl)-3-chloro-5-(3,4-dimethoxyphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 3375347
3-chloro-5-(3,4-dimethoxyphenyl)-7-(trifluoromethyl)-N-[(1,3,5-trimethyl-1H-pyrazol-4-yl)methyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 3340874
7-(Difluoromethyl)-5-(3,4-dimethoxyphenyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine
CID 4773424
3-chloro-5-(3,4-dimethoxyphenyl)-N-(2-phenylethyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 2884237
3-chloro-5-(3,4-dimethoxyphenyl)-N-[4-(1-hydroxyethyl)phenyl]-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 3134002
[3-Chloro-5-(3,4-dimethoxyphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl](4-methylpiperidin-1-yl)methanone
CID 3134005
3-Chloro-5-(3,4-dimethoxyphenyl)-N-[3-(1-hydroxyethyl)phenyl]-7-(trifluoromethyl)-4H,5H,6H,7H-pyrazolo[1,5-A]pyrimidine-2-carboxamide
CID 3134012
Azepan-1-yl[3-chloro-5-(3,4-dimethoxyphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]methanone
CID 3255227

Frequently Asked Questions

What is the IUPAC name of [3-chloro-5-(3,4-dimethoxyphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]methanol?
The IUPAC name of [3-chloro-5-(3,4-dimethoxyphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]methanol (CID 646591) is [3-chloro-5-(3,4-dimethoxyphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]methanol.
What is the SMILES notation for [3-chloro-5-(3,4-dimethoxyphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]methanol?
The canonical SMILES for [3-chloro-5-(3,4-dimethoxyphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]methanol is COc1ccc(C2CC(C(F)(F)F)n3nc(CO)c(Cl)c3N2)cc1OC.
What is the InChIKey of [3-chloro-5-(3,4-dimethoxyphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]methanol?
The InChIKey is HSKRPZAISUYPBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17ClF3N3O3/c1-25-11-4-3-8(5-12(11)26-2)9-6-13(16(18,19)20)23-15(21-9)14(17)10(7-24)22-23/h3-5,9,13,21,24H,6-7H2,1-2H3.
What are the key properties of [3-chloro-5-(3,4-dimethoxyphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]methanol?
[3-chloro-5-(3,4-dimethoxyphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]methanol has a molecular weight of 391.78 g/mol, XLogP of 3.71, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-chloro-5-(3,4-dimethoxyphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]methanol is sourced from PubChem (CID 646591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).