[7-[chloro(difluoro)methyl]-5-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-2-yl]-(3,4-dihydro-2H-quinolin-1-yl)methanone

C21H15ClF2N4OS — CID 1250419

IUPAC[7-[chloro(difluoro)methyl]-5-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-2-yl]-(3,4-dihydro-2H-quinolin-1-yl)methanone
SMILESO=C(c1cc2nc(-c3cccs3)cc(C(F)(F)Cl)n2n1)N1CCCc2ccccc21
InChIInChI=1S/C21H15ClF2N4OS/c22-21(23,24)18-11-14(17-8-4-10-30-17)25-19-12-15(26-28(18)19)20(29)27-9-3-6-13-5-1-2-7-16(13)27/h1-2,4-5,7-8,10-12H,3,6,9H2
InChIKeyONOIKVGZMJQOQY-UHFFFAOYSA-N
MW444.89 g/mol
LogP5.34
Rot. Bonds3

About [7-[chloro(difluoro)methyl]-5-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-2-yl]-(3,4-dihydro-2H-quinolin-1-yl)methanone

[7-[chloro(difluoro)methyl]-5-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-2-yl]-(3,4-dihydro-2H-quinolin-1-yl)methanone (PubChem CID 1250419) has the molecular formula C21H15ClF2N4OS and a molecular weight of 444.89 g/mol. Its IUPAC name is [7-[chloro(difluoro)methyl]-5-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-2-yl]-(3,4-dihydro-2H-quinolin-1-yl)methanone.

Molecular Properties

Compound Name[7-[chloro(difluoro)methyl]-5-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-2-yl]-(3,4-dihydro-2H-quinolin-1-yl)methanone
PubChem CID1250419
Molecular FormulaC21H15ClF2N4OS
Molecular Weight444.89 g/mol
Exact Mass444.06
IUPAC Name[7-[chloro(difluoro)methyl]-5-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-2-yl]-(3,4-dihydro-2H-quinolin-1-yl)methanone
SMILESO=C(c1cc2nc(-c3cccs3)cc(C(F)(F)Cl)n2n1)N1CCCc2ccccc21
InChIInChI=1S/C21H15ClF2N4OS/c22-21(23,24)18-11-14(17-8-4-10-30-17)25-19-12-15(26-28(18)19)20(29)27-9-3-6-13-5-1-2-7-16(13)27/h1-2,4-5,7-8,10-12H,3,6,9H2
InChIKeyONOIKVGZMJQOQY-UHFFFAOYSA-N
XLogP5.34
TPSA50.50 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.89
LogP ≤ 55.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [7-[chloro(difluoro)methyl]-5-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-2-yl]-(3,4-dihydro-2H-quinolin-1-yl)methanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N,N-diethyl-3-methyl-1-(2-methylphenyl)-6-(thiophen-2-yl)-1H-pyrazolo[3,4-b]pyridine-4-carboxamide
CID 2409032
N-(1-benzylpiperidin-4-yl)-5-(5-chlorothiophen-2-yl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 1000261
N-(1-ethyl-1H-pyrazolo[3,4-b]quinolin-3-yl)-2-thiophenecarboxamide
CID 947170
N-[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-5-(5-ethylthiophen-2-yl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 999432
5-(5-ethylthiophen-2-yl)-N-[1-[(4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 999629
(4-Benzyl-piperazin-1-yl)-(5-thiophen-2-yl-7-trifluoromethyl-pyrazolo[1,5-a]pyrimidin-3-yl)-methanone
CID 1040117
[3-bromo-5-thiophen-2-yl-7-(trifluoromethyl)-2-pyrazolo[1,5-a]pyrimidinyl]-(3,4-dihydro-2H-quinolin-1-yl)methanone
CID 1102016
[3-chloro-5-(2-thienyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl][3,4-dihydro-1(2H)-quinolinyl]methanone
CID 1232659
(4-Benzyl-piperazin-1-yl)-(5-thiophen-2-yl-7-trifluoromethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)-methanone
CID 1079610
[4-(Diphenylmethyl)-1-piperazinyl]-[5-thiophen-2-yl-7-(trifluoromethyl)-3-pyrazolo[1,5-a]pyrimidinyl]methanone
CID 1111037
11-Benzyl-7,13-dimethyl-4-thiophen-3-yl-5,6,8,11,12-pentazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7,12-pentaen-10-one
CID 11850013
[3-[5-(Difluoromethyl)pyrazolo[1,5-a]pyrimidin-7-yl]piperidin-1-yl]-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methanone
CID 162653016

Frequently Asked Questions

What is the IUPAC name of [7-[chloro(difluoro)methyl]-5-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-2-yl]-(3,4-dihydro-2H-quinolin-1-yl)methanone?
The IUPAC name of [7-[chloro(difluoro)methyl]-5-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-2-yl]-(3,4-dihydro-2H-quinolin-1-yl)methanone (CID 1250419) is [7-[chloro(difluoro)methyl]-5-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-2-yl]-(3,4-dihydro-2H-quinolin-1-yl)methanone.
What is the SMILES notation for [7-[chloro(difluoro)methyl]-5-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-2-yl]-(3,4-dihydro-2H-quinolin-1-yl)methanone?
The canonical SMILES for [7-[chloro(difluoro)methyl]-5-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-2-yl]-(3,4-dihydro-2H-quinolin-1-yl)methanone is O=C(c1cc2nc(-c3cccs3)cc(C(F)(F)Cl)n2n1)N1CCCc2ccccc21.
What is the InChIKey of [7-[chloro(difluoro)methyl]-5-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-2-yl]-(3,4-dihydro-2H-quinolin-1-yl)methanone?
The InChIKey is ONOIKVGZMJQOQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15ClF2N4OS/c22-21(23,24)18-11-14(17-8-4-10-30-17)25-19-12-15(26-28(18)19)20(29)27-9-3-6-13-5-1-2-7-16(13)27/h1-2,4-5,7-8,10-12H,3,6,9H2.
What are the key properties of [7-[chloro(difluoro)methyl]-5-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-2-yl]-(3,4-dihydro-2H-quinolin-1-yl)methanone?
[7-[chloro(difluoro)methyl]-5-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-2-yl]-(3,4-dihydro-2H-quinolin-1-yl)methanone has a molecular weight of 444.89 g/mol, XLogP of 5.34, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [7-[chloro(difluoro)methyl]-5-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-2-yl]-(3,4-dihydro-2H-quinolin-1-yl)methanone is sourced from PubChem (CID 1250419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).