7-[(1R)-1-(2,4-dichlorophenoxy)ethyl]-2-[3-(2,5-dimethylpyrrol-1-yl)thiophen-2-yl]pyrazolo[1,5-a]pyrimidine

C24H20Cl2N4OS — CID 40815358

IUPAC7-[(1R)-1-(2,4-dichlorophenoxy)ethyl]-2-[3-(2,5-dimethylpyrrol-1-yl)thiophen-2-yl]pyrazolo[1,5-a]pyrimidine
SMILESCc1ccc(C)n1-c1ccsc1-c1cc2nccc([C@@H](C)Oc3ccc(Cl)cc3Cl)n2n1
InChIInChI=1S/C24H20Cl2N4OS/c1-14-4-5-15(2)29(14)21-9-11-32-24(21)19-13-23-27-10-8-20(30(23)28-19)16(3)31-22-7-6-17(25)12-18(22)26/h4-13,16H,1-3H3/t16-/m1/s1
InChIKeyUOGRWJBQRDTLJI-MRXNPFEDSA-N
MW483.42 g/mol
LogP7.31
Rot. Bonds5

About 7-[(1R)-1-(2,4-dichlorophenoxy)ethyl]-2-[3-(2,5-dimethylpyrrol-1-yl)thiophen-2-yl]pyrazolo[1,5-a]pyrimidine

7-[(1R)-1-(2,4-dichlorophenoxy)ethyl]-2-[3-(2,5-dimethylpyrrol-1-yl)thiophen-2-yl]pyrazolo[1,5-a]pyrimidine (PubChem CID 40815358) has the molecular formula C24H20Cl2N4OS and a molecular weight of 483.42 g/mol. Its IUPAC name is 7-[(1R)-1-(2,4-dichlorophenoxy)ethyl]-2-[3-(2,5-dimethylpyrrol-1-yl)thiophen-2-yl]pyrazolo[1,5-a]pyrimidine.

Molecular Properties

Compound Name7-[(1R)-1-(2,4-dichlorophenoxy)ethyl]-2-[3-(2,5-dimethylpyrrol-1-yl)thiophen-2-yl]pyrazolo[1,5-a]pyrimidine
PubChem CID40815358
Molecular FormulaC24H20Cl2N4OS
Molecular Weight483.42 g/mol
Exact Mass482.07
IUPAC Name7-[(1R)-1-(2,4-dichlorophenoxy)ethyl]-2-[3-(2,5-dimethylpyrrol-1-yl)thiophen-2-yl]pyrazolo[1,5-a]pyrimidine
SMILESCc1ccc(C)n1-c1ccsc1-c1cc2nccc([C@@H](C)Oc3ccc(Cl)cc3Cl)n2n1
InChIInChI=1S/C24H20Cl2N4OS/c1-14-4-5-15(2)29(14)21-9-11-32-24(21)19-13-23-27-10-8-20(30(23)28-19)16(3)31-22-7-6-17(25)12-18(22)26/h4-13,16H,1-3H3/t16-/m1/s1
InChIKeyUOGRWJBQRDTLJI-MRXNPFEDSA-N
XLogP7.31
TPSA44.35 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.42
LogP ≤ 57.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_E(5)', 'substructure': 'N/A'}

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Related Compounds

7-[1-(2,4-dichlorophenoxy)ethyl]-[1,2,4]triazolo[1,5-a]pyrimidine
CID 3801474
1-(2,4-dichlorophenyl)-2,5-dimethylpyrrole
CID 4771829
1-(benzenesulfonyl)-5-[1-(2,4-dichlorophenoxy)ethyl]pyrazole
CID 2766411
2-(2,4-dichlorophenoxy)propanoic acid
CID 8427
2-[[5-[1-(2,4-dichlorophenoxy)ethyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(1,3-thiazol-2-yl)acetamide
CID 17306886
2-(2,4-dichlorophenoxy)-N-[3-(1,3-thiazol-2-yl)phenyl]propanamide
CID 55817441
azane;2-(2,4-dichlorophenoxy)propanoic acid
CID 173303839
N'-[7-[1-(4-chloro-2-methylphenoxy)ethyl]-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]-N-propan-2-yloxymethanimidamide
CID 46928006
(2S)-2-[4-chloro-2-(1,3-thiazol-2-yl)phenoxy]propanoic acid
CID 138684005
(2S)-2-(2,4-dichlorophenoxy)-1-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)propan-1-one
CID 42469955
(2-amino-2-oxoethyl) (2R)-2-(2,4-dichlorophenoxy)propanoate
CID 7862593
4-chloro-2-(3-chlorothiophen-2-yl)pyridine
CID 107360947

Frequently Asked Questions

What is the IUPAC name of 7-[(1R)-1-(2,4-dichlorophenoxy)ethyl]-2-[3-(2,5-dimethylpyrrol-1-yl)thiophen-2-yl]pyrazolo[1,5-a]pyrimidine?
The IUPAC name of 7-[(1R)-1-(2,4-dichlorophenoxy)ethyl]-2-[3-(2,5-dimethylpyrrol-1-yl)thiophen-2-yl]pyrazolo[1,5-a]pyrimidine (CID 40815358) is 7-[(1R)-1-(2,4-dichlorophenoxy)ethyl]-2-[3-(2,5-dimethylpyrrol-1-yl)thiophen-2-yl]pyrazolo[1,5-a]pyrimidine.
What is the SMILES notation for 7-[(1R)-1-(2,4-dichlorophenoxy)ethyl]-2-[3-(2,5-dimethylpyrrol-1-yl)thiophen-2-yl]pyrazolo[1,5-a]pyrimidine?
The canonical SMILES for 7-[(1R)-1-(2,4-dichlorophenoxy)ethyl]-2-[3-(2,5-dimethylpyrrol-1-yl)thiophen-2-yl]pyrazolo[1,5-a]pyrimidine is Cc1ccc(C)n1-c1ccsc1-c1cc2nccc([C@@H](C)Oc3ccc(Cl)cc3Cl)n2n1.
What is the InChIKey of 7-[(1R)-1-(2,4-dichlorophenoxy)ethyl]-2-[3-(2,5-dimethylpyrrol-1-yl)thiophen-2-yl]pyrazolo[1,5-a]pyrimidine?
The InChIKey is UOGRWJBQRDTLJI-MRXNPFEDSA-N. The full InChI is InChI=1S/C24H20Cl2N4OS/c1-14-4-5-15(2)29(14)21-9-11-32-24(21)19-13-23-27-10-8-20(30(23)28-19)16(3)31-22-7-6-17(25)12-18(22)26/h4-13,16H,1-3H3/t16-/m1/s1.
What are the key properties of 7-[(1R)-1-(2,4-dichlorophenoxy)ethyl]-2-[3-(2,5-dimethylpyrrol-1-yl)thiophen-2-yl]pyrazolo[1,5-a]pyrimidine?
7-[(1R)-1-(2,4-dichlorophenoxy)ethyl]-2-[3-(2,5-dimethylpyrrol-1-yl)thiophen-2-yl]pyrazolo[1,5-a]pyrimidine has a molecular weight of 483.42 g/mol, XLogP of 7.31, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(1R)-1-(2,4-dichlorophenoxy)ethyl]-2-[3-(2,5-dimethylpyrrol-1-yl)thiophen-2-yl]pyrazolo[1,5-a]pyrimidine is sourced from PubChem (CID 40815358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).