4-[(3-aminoisoindol-1-ylidene)amino]-1,5-dimethyl-2-phenylpyrazol-3-one

C19H17N5O — CID 2330024

IUPAC4-[(3-aminoisoindol-1-ylidene)amino]-1,5-dimethyl-2-phenylpyrazol-3-one
SMILESCc1c(/N=C2\N=C(N)c3ccccc32)c(=O)n(-c2ccccc2)n1C
InChIInChI=1S/C19H17N5O/c1-12-16(19(25)24(23(12)2)13-8-4-3-5-9-13)21-18-15-11-7-6-10-14(15)17(20)22-18/h3-11H,1-2H3,(H2,20,21,22)
InChIKeyPENSLHPTRBJZHS-UHFFFAOYSA-N
MW331.38 g/mol
LogP2.28
Rot. Bonds2

About 4-[(3-aminoisoindol-1-ylidene)amino]-1,5-dimethyl-2-phenylpyrazol-3-one

4-[(3-aminoisoindol-1-ylidene)amino]-1,5-dimethyl-2-phenylpyrazol-3-one (PubChem CID 2330024) has the molecular formula C19H17N5O and a molecular weight of 331.38 g/mol. Its IUPAC name is 4-[(3-aminoisoindol-1-ylidene)amino]-1,5-dimethyl-2-phenylpyrazol-3-one.

Molecular Properties

Compound Name4-[(3-aminoisoindol-1-ylidene)amino]-1,5-dimethyl-2-phenylpyrazol-3-one
PubChem CID2330024
Molecular FormulaC19H17N5O
Molecular Weight331.38 g/mol
Exact Mass331.14
IUPAC Name4-[(3-aminoisoindol-1-ylidene)amino]-1,5-dimethyl-2-phenylpyrazol-3-one
SMILESCc1c(/N=C2\N=C(N)c3ccccc32)c(=O)n(-c2ccccc2)n1C
InChIInChI=1S/C19H17N5O/c1-12-16(19(25)24(23(12)2)13-8-4-3-5-9-13)21-18-15-11-7-6-10-14(15)17(20)22-18/h3-11H,1-2H3,(H2,20,21,22)
InChIKeyPENSLHPTRBJZHS-UHFFFAOYSA-N
XLogP2.28
TPSA77.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.38
LogP ≤ 52.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[(3-aminoisoindol-1-ylidene)amino]-1,5-dimethyl-2-phenylpyrazol-3-one?
The IUPAC name of 4-[(3-aminoisoindol-1-ylidene)amino]-1,5-dimethyl-2-phenylpyrazol-3-one (CID 2330024) is 4-[(3-aminoisoindol-1-ylidene)amino]-1,5-dimethyl-2-phenylpyrazol-3-one.
What is the SMILES notation for 4-[(3-aminoisoindol-1-ylidene)amino]-1,5-dimethyl-2-phenylpyrazol-3-one?
The canonical SMILES for 4-[(3-aminoisoindol-1-ylidene)amino]-1,5-dimethyl-2-phenylpyrazol-3-one is Cc1c(/N=C2\N=C(N)c3ccccc32)c(=O)n(-c2ccccc2)n1C.
What is the InChIKey of 4-[(3-aminoisoindol-1-ylidene)amino]-1,5-dimethyl-2-phenylpyrazol-3-one?
The InChIKey is PENSLHPTRBJZHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17N5O/c1-12-16(19(25)24(23(12)2)13-8-4-3-5-9-13)21-18-15-11-7-6-10-14(15)17(20)22-18/h3-11H,1-2H3,(H2,20,21,22).
What are the key properties of 4-[(3-aminoisoindol-1-ylidene)amino]-1,5-dimethyl-2-phenylpyrazol-3-one?
4-[(3-aminoisoindol-1-ylidene)amino]-1,5-dimethyl-2-phenylpyrazol-3-one has a molecular weight of 331.38 g/mol, XLogP of 2.28, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-aminoisoindol-1-ylidene)amino]-1,5-dimethyl-2-phenylpyrazol-3-one is sourced from PubChem (CID 2330024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).