1-[(8-amino-3-chloroquinolin-6-yl)methyl]-4-(ethoxymethyl)pyrazole-3-carbonitrile

C17H16ClN5O — CID 155020174

IUPAC1-[(8-amino-3-chloroquinolin-6-yl)methyl]-4-(ethoxymethyl)pyrazole-3-carbonitrile
SMILESCCOCc1cn(Cc2cc(N)c3ncc(Cl)cc3c2)nc1C#N
InChIInChI=1S/C17H16ClN5O/c1-2-24-10-13-9-23(22-16(13)6-19)8-11-3-12-5-14(18)7-21-17(12)15(20)4-11/h3-5,7,9H,2,8,10,20H2,1H3
InChIKeyHFOYTNWNJHFZSP-UHFFFAOYSA-N
MW341.80 g/mol
LogP3.12
Rot. Bonds5

About 1-[(8-amino-3-chloroquinolin-6-yl)methyl]-4-(ethoxymethyl)pyrazole-3-carbonitrile

1-[(8-amino-3-chloroquinolin-6-yl)methyl]-4-(ethoxymethyl)pyrazole-3-carbonitrile (PubChem CID 155020174) has the molecular formula C17H16ClN5O and a molecular weight of 341.80 g/mol. Its IUPAC name is 1-[(8-amino-3-chloroquinolin-6-yl)methyl]-4-(ethoxymethyl)pyrazole-3-carbonitrile.

Molecular Properties

Compound Name1-[(8-amino-3-chloroquinolin-6-yl)methyl]-4-(ethoxymethyl)pyrazole-3-carbonitrile
PubChem CID155020174
Molecular FormulaC17H16ClN5O
Molecular Weight341.80 g/mol
Exact Mass341.10
IUPAC Name1-[(8-amino-3-chloroquinolin-6-yl)methyl]-4-(ethoxymethyl)pyrazole-3-carbonitrile
SMILESCCOCc1cn(Cc2cc(N)c3ncc(Cl)cc3c2)nc1C#N
InChIInChI=1S/C17H16ClN5O/c1-2-24-10-13-9-23(22-16(13)6-19)8-11-3-12-5-14(18)7-21-17(12)15(20)4-11/h3-5,7,9H,2,8,10,20H2,1H3
InChIKeyHFOYTNWNJHFZSP-UHFFFAOYSA-N
XLogP3.12
TPSA89.75 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.80
LogP ≤ 53.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[(8-amino-3-chloroquinolin-6-yl)methyl]-4-(ethoxymethyl)pyrazole-3-carbonitrile?
The IUPAC name of 1-[(8-amino-3-chloroquinolin-6-yl)methyl]-4-(ethoxymethyl)pyrazole-3-carbonitrile (CID 155020174) is 1-[(8-amino-3-chloroquinolin-6-yl)methyl]-4-(ethoxymethyl)pyrazole-3-carbonitrile.
What is the SMILES notation for 1-[(8-amino-3-chloroquinolin-6-yl)methyl]-4-(ethoxymethyl)pyrazole-3-carbonitrile?
The canonical SMILES for 1-[(8-amino-3-chloroquinolin-6-yl)methyl]-4-(ethoxymethyl)pyrazole-3-carbonitrile is CCOCc1cn(Cc2cc(N)c3ncc(Cl)cc3c2)nc1C#N.
What is the InChIKey of 1-[(8-amino-3-chloroquinolin-6-yl)methyl]-4-(ethoxymethyl)pyrazole-3-carbonitrile?
The InChIKey is HFOYTNWNJHFZSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16ClN5O/c1-2-24-10-13-9-23(22-16(13)6-19)8-11-3-12-5-14(18)7-21-17(12)15(20)4-11/h3-5,7,9H,2,8,10,20H2,1H3.
What are the key properties of 1-[(8-amino-3-chloroquinolin-6-yl)methyl]-4-(ethoxymethyl)pyrazole-3-carbonitrile?
1-[(8-amino-3-chloroquinolin-6-yl)methyl]-4-(ethoxymethyl)pyrazole-3-carbonitrile has a molecular weight of 341.80 g/mol, XLogP of 3.12, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(8-amino-3-chloroquinolin-6-yl)methyl]-4-(ethoxymethyl)pyrazole-3-carbonitrile is sourced from PubChem (CID 155020174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).