1-(3-amino-4-chlorophenyl)-3-methylchromeno[3,2-d]pyrazol-4-one

C17H12ClN3O2 — CID 10314260

IUPAC1-(3-amino-4-chlorophenyl)-3-methylchromeno[3,2-d]pyrazol-4-one
SMILESCc1nn(-c2ccc(Cl)c(N)c2)c2oc3ccccc3c(=O)c12
InChIInChI=1S/C17H12ClN3O2/c1-9-15-16(22)11-4-2-3-5-14(11)23-17(15)21(20-9)10-6-7-12(18)13(19)8-10/h2-8H,19H2,1H3
InChIKeyYZDILWBBOMDJNC-UHFFFAOYSA-N
MW325.76 g/mol
LogP3.68
Rot. Bonds1

About 1-(3-amino-4-chlorophenyl)-3-methylchromeno[3,2-d]pyrazol-4-one

1-(3-amino-4-chlorophenyl)-3-methylchromeno[3,2-d]pyrazol-4-one (PubChem CID 10314260) has the molecular formula C17H12ClN3O2 and a molecular weight of 325.76 g/mol. Its IUPAC name is 1-(3-amino-4-chlorophenyl)-3-methylchromeno[3,2-d]pyrazol-4-one.

Molecular Properties

Compound Name1-(3-amino-4-chlorophenyl)-3-methylchromeno[3,2-d]pyrazol-4-one
PubChem CID10314260
Molecular FormulaC17H12ClN3O2
Molecular Weight325.76 g/mol
Exact Mass325.06
IUPAC Name1-(3-amino-4-chlorophenyl)-3-methylchromeno[3,2-d]pyrazol-4-one
SMILESCc1nn(-c2ccc(Cl)c(N)c2)c2oc3ccccc3c(=O)c12
InChIInChI=1S/C17H12ClN3O2/c1-9-15-16(22)11-4-2-3-5-14(11)23-17(15)21(20-9)10-6-7-12(18)13(19)8-10/h2-8H,19H2,1H3
InChIKeyYZDILWBBOMDJNC-UHFFFAOYSA-N
XLogP3.68
TPSA74.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.76
LogP ≤ 53.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-(3-amino-4-chlorophenyl)-3-methylchromeno[3,2-d]pyrazol-4-one?
The IUPAC name of 1-(3-amino-4-chlorophenyl)-3-methylchromeno[3,2-d]pyrazol-4-one (CID 10314260) is 1-(3-amino-4-chlorophenyl)-3-methylchromeno[3,2-d]pyrazol-4-one.
What is the SMILES notation for 1-(3-amino-4-chlorophenyl)-3-methylchromeno[3,2-d]pyrazol-4-one?
The canonical SMILES for 1-(3-amino-4-chlorophenyl)-3-methylchromeno[3,2-d]pyrazol-4-one is Cc1nn(-c2ccc(Cl)c(N)c2)c2oc3ccccc3c(=O)c12.
What is the InChIKey of 1-(3-amino-4-chlorophenyl)-3-methylchromeno[3,2-d]pyrazol-4-one?
The InChIKey is YZDILWBBOMDJNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12ClN3O2/c1-9-15-16(22)11-4-2-3-5-14(11)23-17(15)21(20-9)10-6-7-12(18)13(19)8-10/h2-8H,19H2,1H3.
What are the key properties of 1-(3-amino-4-chlorophenyl)-3-methylchromeno[3,2-d]pyrazol-4-one?
1-(3-amino-4-chlorophenyl)-3-methylchromeno[3,2-d]pyrazol-4-one has a molecular weight of 325.76 g/mol, XLogP of 3.68, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-amino-4-chlorophenyl)-3-methylchromeno[3,2-d]pyrazol-4-one is sourced from PubChem (CID 10314260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).