1-(3,5-diamino-4,5-dihydro-1H-pyrazol-4-yl)-3-(1H-indol-3-yl)-2-(methylideneamino)propan-1-one

C15H18N6O — CID 52953037

IUPAC1-(3,5-diamino-4,5-dihydro-1H-pyrazol-4-yl)-3-(1H-indol-3-yl)-2-(methylideneamino)propan-1-one
SMILESC=NC(Cc1c[nH]c2ccccc12)C(=O)C1C(N)=NNC1N
InChIInChI=1S/C15H18N6O/c1-18-11(13(22)12-14(16)20-21-15(12)17)6-8-7-19-10-5-3-2-4-9(8)10/h2-5,7,11-12,14,19-20H,1,6,16H2,(H2,17,21)
InChIKeyYNHYAXZXINOFOY-UHFFFAOYSA-N
MW298.35 g/mol
LogP0.13
Rot. Bonds5

About 1-(3,5-diamino-4,5-dihydro-1H-pyrazol-4-yl)-3-(1H-indol-3-yl)-2-(methylideneamino)propan-1-one

1-(3,5-diamino-4,5-dihydro-1H-pyrazol-4-yl)-3-(1H-indol-3-yl)-2-(methylideneamino)propan-1-one (PubChem CID 52953037) has the molecular formula C15H18N6O and a molecular weight of 298.35 g/mol. Its IUPAC name is 1-(3,5-diamino-4,5-dihydro-1H-pyrazol-4-yl)-3-(1H-indol-3-yl)-2-(methylideneamino)propan-1-one.

Molecular Properties

Compound Name1-(3,5-diamino-4,5-dihydro-1H-pyrazol-4-yl)-3-(1H-indol-3-yl)-2-(methylideneamino)propan-1-one
PubChem CID52953037
Molecular FormulaC15H18N6O
Molecular Weight298.35 g/mol
Exact Mass298.15
IUPAC Name1-(3,5-diamino-4,5-dihydro-1H-pyrazol-4-yl)-3-(1H-indol-3-yl)-2-(methylideneamino)propan-1-one
SMILESC=NC(Cc1c[nH]c2ccccc12)C(=O)C1C(N)=NNC1N
InChIInChI=1S/C15H18N6O/c1-18-11(13(22)12-14(16)20-21-15(12)17)6-8-7-19-10-5-3-2-4-9(8)10/h2-5,7,11-12,14,19-20H,1,6,16H2,(H2,17,21)
InChIKeyYNHYAXZXINOFOY-UHFFFAOYSA-N
XLogP0.13
TPSA121.65 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.35
LogP ≤ 50.13
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 1-(3,5-diamino-4,5-dihydro-1H-pyrazol-4-yl)-3-(1H-indol-3-yl)-2-(methylideneamino)propan-1-one?
The IUPAC name of 1-(3,5-diamino-4,5-dihydro-1H-pyrazol-4-yl)-3-(1H-indol-3-yl)-2-(methylideneamino)propan-1-one (CID 52953037) is 1-(3,5-diamino-4,5-dihydro-1H-pyrazol-4-yl)-3-(1H-indol-3-yl)-2-(methylideneamino)propan-1-one.
What is the SMILES notation for 1-(3,5-diamino-4,5-dihydro-1H-pyrazol-4-yl)-3-(1H-indol-3-yl)-2-(methylideneamino)propan-1-one?
The canonical SMILES for 1-(3,5-diamino-4,5-dihydro-1H-pyrazol-4-yl)-3-(1H-indol-3-yl)-2-(methylideneamino)propan-1-one is C=NC(Cc1c[nH]c2ccccc12)C(=O)C1C(N)=NNC1N.
What is the InChIKey of 1-(3,5-diamino-4,5-dihydro-1H-pyrazol-4-yl)-3-(1H-indol-3-yl)-2-(methylideneamino)propan-1-one?
The InChIKey is YNHYAXZXINOFOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N6O/c1-18-11(13(22)12-14(16)20-21-15(12)17)6-8-7-19-10-5-3-2-4-9(8)10/h2-5,7,11-12,14,19-20H,1,6,16H2,(H2,17,21).
What are the key properties of 1-(3,5-diamino-4,5-dihydro-1H-pyrazol-4-yl)-3-(1H-indol-3-yl)-2-(methylideneamino)propan-1-one?
1-(3,5-diamino-4,5-dihydro-1H-pyrazol-4-yl)-3-(1H-indol-3-yl)-2-(methylideneamino)propan-1-one has a molecular weight of 298.35 g/mol, XLogP of 0.13, 5 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,5-diamino-4,5-dihydro-1H-pyrazol-4-yl)-3-(1H-indol-3-yl)-2-(methylideneamino)propan-1-one is sourced from PubChem (CID 52953037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).