1-[(E)-4-bromobut-2-enyl]-5-chloro-7-methoxypyrazolo[4,5-d]pyrimidine

C10H10BrClN4O — CID 154606656

IUPAC1-[(E)-4-bromobut-2-enyl]-5-chloro-7-methoxypyrazolo[4,5-d]pyrimidine
SMILESCOc1nc(Cl)nc2cnn(C/C=C/CBr)c12
InChIInChI=1S/C10H10BrClN4O/c1-17-9-8-7(14-10(12)15-9)6-13-16(8)5-3-2-4-11/h2-3,6H,4-5H2,1H3/b3-2+
InChIKeyHANGOSXFLHXUMM-NSCUHMNNSA-N
MW317.57 g/mol
LogP2.44
Rot. Bonds4

About 1-[(E)-4-bromobut-2-enyl]-5-chloro-7-methoxypyrazolo[4,5-d]pyrimidine

1-[(E)-4-bromobut-2-enyl]-5-chloro-7-methoxypyrazolo[4,5-d]pyrimidine (PubChem CID 154606656) has the molecular formula C10H10BrClN4O and a molecular weight of 317.57 g/mol. Its IUPAC name is 1-[(E)-4-bromobut-2-enyl]-5-chloro-7-methoxypyrazolo[4,5-d]pyrimidine.

Molecular Properties

Compound Name1-[(E)-4-bromobut-2-enyl]-5-chloro-7-methoxypyrazolo[4,5-d]pyrimidine
PubChem CID154606656
Molecular FormulaC10H10BrClN4O
Molecular Weight317.57 g/mol
Exact Mass315.97
IUPAC Name1-[(E)-4-bromobut-2-enyl]-5-chloro-7-methoxypyrazolo[4,5-d]pyrimidine
SMILESCOc1nc(Cl)nc2cnn(C/C=C/CBr)c12
InChIInChI=1S/C10H10BrClN4O/c1-17-9-8-7(14-10(12)15-9)6-13-16(8)5-3-2-4-11/h2-3,6H,4-5H2,1H3/b3-2+
InChIKeyHANGOSXFLHXUMM-NSCUHMNNSA-N
XLogP2.44
TPSA52.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.57
LogP ≤ 52.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

5-chloro-7-(2-methoxyethoxy)-1-[(E)-4-(2-methoxyethoxy)but-2-enyl]pyrazolo[4,5-d]pyrimidine
CID 154606637
tert-butyl 3-(5-chloro-7-methoxypyrazolo[4,5-d]pyrimidin-1-yl)propanoate
CID 154606669
methyl 2-(5-chloro-7-methoxypyrazolo[4,5-d]pyrimidin-1-yl)propanoate
CID 152550552
5,7-dichloro-1-propylpyrazolo[4,5-d]pyrimidine
CID 91620475
3-(3-bromoprop-1-enyl)-5-chloro-2-methoxypyridine
CID 169475561
3-(2-chloro-4-methoxypyrimidin-5-yl)-N-methylprop-2-en-1-amine
CID 169473569
1-[(E)-but-2-enyl]-2-fluorobenzene;ethane;7-methoxy-5-methyl-1-[(Z)-3-methylhex-3-enyl]pyrazolo[4,5-d]pyrimidine
CID 144577861
7-methoxy-1-[(4-methoxyphenyl)methyl]-5-[4-(trifluoromethyl)pyrazol-1-yl]pyrazolo[4,5-d]pyrimidine
CID 138983288
N-butyl-5-chloro-1-[(2,6-dimethoxyphenyl)methyl]pyrazolo[4,5-d]pyrimidin-7-amine
CID 163677023
5-[(3,4-dichlorophenyl)methylamino]-1-(4-methoxybut-2-enyl)-6H-pyrazolo[4,5-d]pyrimidin-7-one
CID 154941817
ethyl 1-[1-[3-(4-chlorophenoxy)propyl]-7-methoxypyrazolo[4,5-d]pyrimidin-5-yl]pyrazole-4-carboxylate
CID 123791537
ethyl 1-[1-[2-(4-chlorophenoxy)-2-methylpropyl]-7-methoxypyrazolo[4,5-d]pyrimidin-5-yl]pyrazole-4-carboxylate
CID 123965546

Frequently Asked Questions

What is the IUPAC name of 1-[(E)-4-bromobut-2-enyl]-5-chloro-7-methoxypyrazolo[4,5-d]pyrimidine?
The IUPAC name of 1-[(E)-4-bromobut-2-enyl]-5-chloro-7-methoxypyrazolo[4,5-d]pyrimidine (CID 154606656) is 1-[(E)-4-bromobut-2-enyl]-5-chloro-7-methoxypyrazolo[4,5-d]pyrimidine.
What is the SMILES notation for 1-[(E)-4-bromobut-2-enyl]-5-chloro-7-methoxypyrazolo[4,5-d]pyrimidine?
The canonical SMILES for 1-[(E)-4-bromobut-2-enyl]-5-chloro-7-methoxypyrazolo[4,5-d]pyrimidine is COc1nc(Cl)nc2cnn(C/C=C/CBr)c12.
What is the InChIKey of 1-[(E)-4-bromobut-2-enyl]-5-chloro-7-methoxypyrazolo[4,5-d]pyrimidine?
The InChIKey is HANGOSXFLHXUMM-NSCUHMNNSA-N. The full InChI is InChI=1S/C10H10BrClN4O/c1-17-9-8-7(14-10(12)15-9)6-13-16(8)5-3-2-4-11/h2-3,6H,4-5H2,1H3/b3-2+.
What are the key properties of 1-[(E)-4-bromobut-2-enyl]-5-chloro-7-methoxypyrazolo[4,5-d]pyrimidine?
1-[(E)-4-bromobut-2-enyl]-5-chloro-7-methoxypyrazolo[4,5-d]pyrimidine has a molecular weight of 317.57 g/mol, XLogP of 2.44, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(E)-4-bromobut-2-enyl]-5-chloro-7-methoxypyrazolo[4,5-d]pyrimidine is sourced from PubChem (CID 154606656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).