(5S,7R)-5-(3,4-dichlorophenyl)-N-(2-methoxyethyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide

C17H17Cl2F3N4O2 — CID 2266482

IUPAC(5S,7R)-5-(3,4-dichlorophenyl)-N-(2-methoxyethyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide
SMILESCOCCNC(=O)c1cc2n(n1)[C@@H](C(F)(F)F)C[C@@H](c1ccc(Cl)c(Cl)c1)N2
InChIInChI=1S/C17H17Cl2F3N4O2/c1-28-5-4-23-16(27)13-8-15-24-12(9-2-3-10(18)11(19)6-9)7-14(17(20,21)22)26(15)25-13/h2-3,6,8,12,14,24H,4-5,7H2,1H3,(H,23,27)/t12-,14+/m0/s1
InChIKeyPDUAIQSYECUBEX-GXTWGEPZSA-N
MW437.25 g/mol
LogP4.23
Rot. Bonds5

About (5S,7R)-5-(3,4-dichlorophenyl)-N-(2-methoxyethyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide

(5S,7R)-5-(3,4-dichlorophenyl)-N-(2-methoxyethyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide (PubChem CID 2266482) has the molecular formula C17H17Cl2F3N4O2 and a molecular weight of 437.25 g/mol. Its IUPAC name is (5S,7R)-5-(3,4-dichlorophenyl)-N-(2-methoxyethyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide.

Molecular Properties

Compound Name(5S,7R)-5-(3,4-dichlorophenyl)-N-(2-methoxyethyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide
PubChem CID2266482
Molecular FormulaC17H17Cl2F3N4O2
Molecular Weight437.25 g/mol
Exact Mass436.07
IUPAC Name(5S,7R)-5-(3,4-dichlorophenyl)-N-(2-methoxyethyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide
SMILESCOCCNC(=O)c1cc2n(n1)[C@@H](C(F)(F)F)C[C@@H](c1ccc(Cl)c(Cl)c1)N2
InChIInChI=1S/C17H17Cl2F3N4O2/c1-28-5-4-23-16(27)13-8-15-24-12(9-2-3-10(18)11(19)6-9)7-14(17(20,21)22)26(15)25-13/h2-3,6,8,12,14,24H,4-5,7H2,1H3,(H,23,27)/t12-,14+/m0/s1
InChIKeyPDUAIQSYECUBEX-GXTWGEPZSA-N
XLogP4.23
TPSA68.18 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.25
LogP ≤ 54.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

5-(4-chlorophenyl)-N-(2-methoxyethyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 3845855
(5S,7S)-5-(3,4-dichlorophenyl)-N-(2-methylpropyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 1013615
(5R,7R)-5-(3,4-dichlorophenyl)-N-(2-phenylethyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 1014060
(5S,7R)-5-(3,4-dichlorophenyl)-N-propan-2-yl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 1013737
(5R,7R)-N-benzyl-5-(3,4-dichlorophenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 1127650
(5S,7R)-5-(furan-2-yl)-N-(2-methoxyethyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 135814189
(5S,7S)-N-(2-methoxyethyl)-5-thiophen-2-yl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 135847305
5-(3,4-dichlorophenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 3133897
N-(2,4-dichlorophenyl)-5-(3,4-dichlorophenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 3727643
5-(4-methoxyphenyl)-N-[(4-methoxyphenyl)methyl]-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 3133809
(5R,7S)-5-(4-bromophenyl)-N-butyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 136718844
(5S,7R)-5-(4-bromophenyl)-N-butyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 136718841

Frequently Asked Questions

What is the IUPAC name of (5S,7R)-5-(3,4-dichlorophenyl)-N-(2-methoxyethyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide?
The IUPAC name of (5S,7R)-5-(3,4-dichlorophenyl)-N-(2-methoxyethyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide (CID 2266482) is (5S,7R)-5-(3,4-dichlorophenyl)-N-(2-methoxyethyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide.
What is the SMILES notation for (5S,7R)-5-(3,4-dichlorophenyl)-N-(2-methoxyethyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide?
The canonical SMILES for (5S,7R)-5-(3,4-dichlorophenyl)-N-(2-methoxyethyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide is COCCNC(=O)c1cc2n(n1)[C@@H](C(F)(F)F)C[C@@H](c1ccc(Cl)c(Cl)c1)N2.
What is the InChIKey of (5S,7R)-5-(3,4-dichlorophenyl)-N-(2-methoxyethyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide?
The InChIKey is PDUAIQSYECUBEX-GXTWGEPZSA-N. The full InChI is InChI=1S/C17H17Cl2F3N4O2/c1-28-5-4-23-16(27)13-8-15-24-12(9-2-3-10(18)11(19)6-9)7-14(17(20,21)22)26(15)25-13/h2-3,6,8,12,14,24H,4-5,7H2,1H3,(H,23,27)/t12-,14+/m0/s1.
What are the key properties of (5S,7R)-5-(3,4-dichlorophenyl)-N-(2-methoxyethyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide?
(5S,7R)-5-(3,4-dichlorophenyl)-N-(2-methoxyethyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide has a molecular weight of 437.25 g/mol, XLogP of 4.23, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5S,7R)-5-(3,4-dichlorophenyl)-N-(2-methoxyethyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide is sourced from PubChem (CID 2266482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).