1-[(3-chlorophenyl)methyl]-5-(5-methyl-1-prop-2-enylpyrazol-4-yl)-4H-imidazo[4,5-d]pyrazole

C18H17ClN6 — CID 135884259

IUPAC1-[(3-chlorophenyl)methyl]-5-(5-methyl-1-prop-2-enylpyrazol-4-yl)-4H-imidazo[4,5-d]pyrazole
SMILESC=CCn1ncc(-c2nc3c(cnn3Cc3cccc(Cl)c3)[nH]2)c1C
InChIInChI=1S/C18H17ClN6/c1-3-7-24-12(2)15(9-20-24)17-22-16-10-21-25(18(16)23-17)11-13-5-4-6-14(19)8-13/h3-6,8-10H,1,7,11H2,2H3,(H,22,23)
InChIKeyQQTXNQZTLVOZAV-UHFFFAOYSA-N
MW352.83 g/mol
LogP3.82
Rot. Bonds5

About 1-[(3-chlorophenyl)methyl]-5-(5-methyl-1-prop-2-enylpyrazol-4-yl)-4H-imidazo[4,5-d]pyrazole

1-[(3-chlorophenyl)methyl]-5-(5-methyl-1-prop-2-enylpyrazol-4-yl)-4H-imidazo[4,5-d]pyrazole (PubChem CID 135884259) has the molecular formula C18H17ClN6 and a molecular weight of 352.83 g/mol. Its IUPAC name is 1-[(3-chlorophenyl)methyl]-5-(5-methyl-1-prop-2-enylpyrazol-4-yl)-4H-imidazo[4,5-d]pyrazole.

Molecular Properties

Compound Name1-[(3-chlorophenyl)methyl]-5-(5-methyl-1-prop-2-enylpyrazol-4-yl)-4H-imidazo[4,5-d]pyrazole
PubChem CID135884259
Molecular FormulaC18H17ClN6
Molecular Weight352.83 g/mol
Exact Mass352.12
IUPAC Name1-[(3-chlorophenyl)methyl]-5-(5-methyl-1-prop-2-enylpyrazol-4-yl)-4H-imidazo[4,5-d]pyrazole
SMILESC=CCn1ncc(-c2nc3c(cnn3Cc3cccc(Cl)c3)[nH]2)c1C
InChIInChI=1S/C18H17ClN6/c1-3-7-24-12(2)15(9-20-24)17-22-16-10-21-25(18(16)23-17)11-13-5-4-6-14(19)8-13/h3-6,8-10H,1,7,11H2,2H3,(H,22,23)
InChIKeyQQTXNQZTLVOZAV-UHFFFAOYSA-N
XLogP3.82
TPSA64.32 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.83
LogP ≤ 53.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[(3-chlorophenyl)methyl]-5-(5-methyl-1-prop-2-enylpyrazol-4-yl)-4H-imidazo[4,5-d]pyrazole?
The IUPAC name of 1-[(3-chlorophenyl)methyl]-5-(5-methyl-1-prop-2-enylpyrazol-4-yl)-4H-imidazo[4,5-d]pyrazole (CID 135884259) is 1-[(3-chlorophenyl)methyl]-5-(5-methyl-1-prop-2-enylpyrazol-4-yl)-4H-imidazo[4,5-d]pyrazole.
What is the SMILES notation for 1-[(3-chlorophenyl)methyl]-5-(5-methyl-1-prop-2-enylpyrazol-4-yl)-4H-imidazo[4,5-d]pyrazole?
The canonical SMILES for 1-[(3-chlorophenyl)methyl]-5-(5-methyl-1-prop-2-enylpyrazol-4-yl)-4H-imidazo[4,5-d]pyrazole is C=CCn1ncc(-c2nc3c(cnn3Cc3cccc(Cl)c3)[nH]2)c1C.
What is the InChIKey of 1-[(3-chlorophenyl)methyl]-5-(5-methyl-1-prop-2-enylpyrazol-4-yl)-4H-imidazo[4,5-d]pyrazole?
The InChIKey is QQTXNQZTLVOZAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17ClN6/c1-3-7-24-12(2)15(9-20-24)17-22-16-10-21-25(18(16)23-17)11-13-5-4-6-14(19)8-13/h3-6,8-10H,1,7,11H2,2H3,(H,22,23).
What are the key properties of 1-[(3-chlorophenyl)methyl]-5-(5-methyl-1-prop-2-enylpyrazol-4-yl)-4H-imidazo[4,5-d]pyrazole?
1-[(3-chlorophenyl)methyl]-5-(5-methyl-1-prop-2-enylpyrazol-4-yl)-4H-imidazo[4,5-d]pyrazole has a molecular weight of 352.83 g/mol, XLogP of 3.82, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-chlorophenyl)methyl]-5-(5-methyl-1-prop-2-enylpyrazol-4-yl)-4H-imidazo[4,5-d]pyrazole is sourced from PubChem (CID 135884259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).