3-amino-2-[[5-(1H-indazol-5-yl)-3-pyridinyl]amino]-2-phenylpropanal

C21H19N5O — CID 123715181

IUPAC3-amino-2-[[5-(1H-indazol-5-yl)-3-pyridinyl]amino]-2-phenylpropanal
SMILESNCC(C=O)(Nc1cncc(-c2ccc3[nH]ncc3c2)c1)c1ccccc1
InChIInChI=1S/C21H19N5O/c22-13-21(14-27,18-4-2-1-3-5-18)25-19-9-16(10-23-12-19)15-6-7-20-17(8-15)11-24-26-20/h1-12,14,25H,13,22H2,(H,24,26)
InChIKeyCVYWRMJDBNASHZ-UHFFFAOYSA-N
MW357.42 g/mol
LogP3.09
Rot. Bonds6

About 3-amino-2-[[5-(1H-indazol-5-yl)-3-pyridinyl]amino]-2-phenylpropanal

3-amino-2-[[5-(1H-indazol-5-yl)-3-pyridinyl]amino]-2-phenylpropanal (PubChem CID 123715181) has the molecular formula C21H19N5O and a molecular weight of 357.42 g/mol. Its IUPAC name is 3-amino-2-[[5-(1H-indazol-5-yl)-3-pyridinyl]amino]-2-phenylpropanal.

Molecular Properties

Compound Name3-amino-2-[[5-(1H-indazol-5-yl)-3-pyridinyl]amino]-2-phenylpropanal
PubChem CID123715181
Molecular FormulaC21H19N5O
Molecular Weight357.42 g/mol
Exact Mass357.16
IUPAC Name3-amino-2-[[5-(1H-indazol-5-yl)-3-pyridinyl]amino]-2-phenylpropanal
SMILESNCC(C=O)(Nc1cncc(-c2ccc3[nH]ncc3c2)c1)c1ccccc1
InChIInChI=1S/C21H19N5O/c22-13-21(14-27,18-4-2-1-3-5-18)25-19-9-16(10-23-12-19)15-6-7-20-17(8-15)11-24-26-20/h1-12,14,25H,13,22H2,(H,24,26)
InChIKeyCVYWRMJDBNASHZ-UHFFFAOYSA-N
XLogP3.09
TPSA96.69 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.42
LogP ≤ 53.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-amino-2-[[5-(1H-indazol-5-yl)-3-pyridinyl]amino]-2-phenylpropanal?
The IUPAC name of 3-amino-2-[[5-(1H-indazol-5-yl)-3-pyridinyl]amino]-2-phenylpropanal (CID 123715181) is 3-amino-2-[[5-(1H-indazol-5-yl)-3-pyridinyl]amino]-2-phenylpropanal.
What is the SMILES notation for 3-amino-2-[[5-(1H-indazol-5-yl)-3-pyridinyl]amino]-2-phenylpropanal?
The canonical SMILES for 3-amino-2-[[5-(1H-indazol-5-yl)-3-pyridinyl]amino]-2-phenylpropanal is NCC(C=O)(Nc1cncc(-c2ccc3[nH]ncc3c2)c1)c1ccccc1.
What is the InChIKey of 3-amino-2-[[5-(1H-indazol-5-yl)-3-pyridinyl]amino]-2-phenylpropanal?
The InChIKey is CVYWRMJDBNASHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N5O/c22-13-21(14-27,18-4-2-1-3-5-18)25-19-9-16(10-23-12-19)15-6-7-20-17(8-15)11-24-26-20/h1-12,14,25H,13,22H2,(H,24,26).
What are the key properties of 3-amino-2-[[5-(1H-indazol-5-yl)-3-pyridinyl]amino]-2-phenylpropanal?
3-amino-2-[[5-(1H-indazol-5-yl)-3-pyridinyl]amino]-2-phenylpropanal has a molecular weight of 357.42 g/mol, XLogP of 3.09, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-2-[[5-(1H-indazol-5-yl)-3-pyridinyl]amino]-2-phenylpropanal is sourced from PubChem (CID 123715181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).