3-chloro-N-(2-chloro-3-pyridinyl)-5-(3,4-dimethoxyphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide

C21H18Cl2F3N5O3 — CID 3134006

IUPAC3-chloro-N-(2-chloro-3-pyridinyl)-5-(3,4-dimethoxyphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide
SMILESCOc1ccc(C2CC(C(F)(F)F)n3nc(C(=O)Nc4cccnc4Cl)c(Cl)c3N2)cc1OC
InChIInChI=1S/C21H18Cl2F3N5O3/c1-33-13-6-5-10(8-14(13)34-2)12-9-15(21(24,25)26)31-19(28-12)16(22)17(30-31)20(32)29-11-4-3-7-27-18(11)23/h3-8,12,15,28H,9H2,1-2H3,(H,29,32)
InChIKeyRNTJAOJRUJCHNA-UHFFFAOYSA-N
MW516.31 g/mol
LogP5.51
Rot. Bonds5

About 3-chloro-N-(2-chloro-3-pyridinyl)-5-(3,4-dimethoxyphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide

3-chloro-N-(2-chloro-3-pyridinyl)-5-(3,4-dimethoxyphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide (PubChem CID 3134006) has the molecular formula C21H18Cl2F3N5O3 and a molecular weight of 516.31 g/mol. Its IUPAC name is 3-chloro-N-(2-chloro-3-pyridinyl)-5-(3,4-dimethoxyphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide.

Molecular Properties

Compound Name3-chloro-N-(2-chloro-3-pyridinyl)-5-(3,4-dimethoxyphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide
PubChem CID3134006
Molecular FormulaC21H18Cl2F3N5O3
Molecular Weight516.31 g/mol
Exact Mass515.07
IUPAC Name3-chloro-N-(2-chloro-3-pyridinyl)-5-(3,4-dimethoxyphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide
SMILESCOc1ccc(C2CC(C(F)(F)F)n3nc(C(=O)Nc4cccnc4Cl)c(Cl)c3N2)cc1OC
InChIInChI=1S/C21H18Cl2F3N5O3/c1-33-13-6-5-10(8-14(13)34-2)12-9-15(21(24,25)26)31-19(28-12)16(22)17(30-31)20(32)29-11-4-3-7-27-18(11)23/h3-8,12,15,28H,9H2,1-2H3,(H,29,32)
InChIKeyRNTJAOJRUJCHNA-UHFFFAOYSA-N
XLogP5.51
TPSA90.30 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.31
LogP ≤ 55.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

3-chloro-N-cyclohexyl-5-(3,4-dimethoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 1113884
3-chloro-N-[(1,3-dimethyl-1H-pyrazol-4-yl)methyl]-5-(4-methoxyphenyl)-N-methyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 3245653
3-Chloro-5-(3,4-dimethoxyphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 654087
5-(4-methoxyphenyl)-N-3-pyridinyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 1207958
3-chloro-N-[(1,3-dimethyl-1H-pyrazol-4-yl)methyl]-5-(4-methoxyphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 646848
5-(1,3-benzodioxol-5-yl)-N-(3-pyridinylmethyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 1259536
3-chloro-5-(3,4-dimethoxyphenyl)-N-(propan-2-yl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 1038216
[3-Chloro-5-(3,4-dimethoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]-piperidin-1-ylmethanone
CID 1113886
N-(1,3-benzodioxol-5-ylmethyl)-3-chloropyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 2236914
5-(3-methoxyphenyl)-N-(3-pyridinylmethyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 2973138
5-(3,4-dimethoxyphenyl)-N-(pyridin-3-ylmethyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 3238761
[5-(3,4-Dimethoxyphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl](piperidin-1-yl)methanone
CID 3522476

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-(2-chloro-3-pyridinyl)-5-(3,4-dimethoxyphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide?
The IUPAC name of 3-chloro-N-(2-chloro-3-pyridinyl)-5-(3,4-dimethoxyphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide (CID 3134006) is 3-chloro-N-(2-chloro-3-pyridinyl)-5-(3,4-dimethoxyphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide.
What is the SMILES notation for 3-chloro-N-(2-chloro-3-pyridinyl)-5-(3,4-dimethoxyphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide?
The canonical SMILES for 3-chloro-N-(2-chloro-3-pyridinyl)-5-(3,4-dimethoxyphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide is COc1ccc(C2CC(C(F)(F)F)n3nc(C(=O)Nc4cccnc4Cl)c(Cl)c3N2)cc1OC.
What is the InChIKey of 3-chloro-N-(2-chloro-3-pyridinyl)-5-(3,4-dimethoxyphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide?
The InChIKey is RNTJAOJRUJCHNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18Cl2F3N5O3/c1-33-13-6-5-10(8-14(13)34-2)12-9-15(21(24,25)26)31-19(28-12)16(22)17(30-31)20(32)29-11-4-3-7-27-18(11)23/h3-8,12,15,28H,9H2,1-2H3,(H,29,32).
What are the key properties of 3-chloro-N-(2-chloro-3-pyridinyl)-5-(3,4-dimethoxyphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide?
3-chloro-N-(2-chloro-3-pyridinyl)-5-(3,4-dimethoxyphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide has a molecular weight of 516.31 g/mol, XLogP of 5.51, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-(2-chloro-3-pyridinyl)-5-(3,4-dimethoxyphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide is sourced from PubChem (CID 3134006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).