1-(1-methylindazol-3-yl)-3-(prop-2-enylamino)propan-2-one

C14H17N3O — CID 116589787

IUPAC1-(1-methylindazol-3-yl)-3-(prop-2-enylamino)propan-2-one
SMILESC=CCNCC(=O)Cc1nn(C)c2ccccc12
InChIInChI=1S/C14H17N3O/c1-3-8-15-10-11(18)9-13-12-6-4-5-7-14(12)17(2)16-13/h3-7,15H,1,8-10H2,2H3
InChIKeyWHPWFQFKPNLMQT-UHFFFAOYSA-N
MW243.31 g/mol
LogP1.46
Rot. Bonds6

About 1-(1-methylindazol-3-yl)-3-(prop-2-enylamino)propan-2-one

1-(1-methylindazol-3-yl)-3-(prop-2-enylamino)propan-2-one (PubChem CID 116589787) has the molecular formula C14H17N3O and a molecular weight of 243.31 g/mol. Its IUPAC name is 1-(1-methylindazol-3-yl)-3-(prop-2-enylamino)propan-2-one.

Molecular Properties

Compound Name1-(1-methylindazol-3-yl)-3-(prop-2-enylamino)propan-2-one
PubChem CID116589787
Molecular FormulaC14H17N3O
Molecular Weight243.31 g/mol
Exact Mass243.14
IUPAC Name1-(1-methylindazol-3-yl)-3-(prop-2-enylamino)propan-2-one
SMILESC=CCNCC(=O)Cc1nn(C)c2ccccc12
InChIInChI=1S/C14H17N3O/c1-3-8-15-10-11(18)9-13-12-6-4-5-7-14(12)17(2)16-13/h3-7,15H,1,8-10H2,2H3
InChIKeyWHPWFQFKPNLMQT-UHFFFAOYSA-N
XLogP1.46
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.31
LogP ≤ 51.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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1-(1-ethylbenzimidazol-2-yl)-3-(prop-2-enylamino)propan-2-one
CID 116589893
1-(1-methylindazol-3-yl)-3-piperazin-1-ylpropan-2-one
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1-(1-methylindazol-3-yl)-3-pyrrolidin-2-ylpropan-2-one
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(2R)-2-[[2-(1-methylindazol-3-yl)acetyl]amino]propanoic acid
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1-(prop-2-enylamino)-3-pyridin-2-ylpropan-2-one
CID 116589890
methoxymethane;(1-methylindazol-3-yl)methanol
CID 91551429

Frequently Asked Questions

What is the IUPAC name of 1-(1-methylindazol-3-yl)-3-(prop-2-enylamino)propan-2-one?
The IUPAC name of 1-(1-methylindazol-3-yl)-3-(prop-2-enylamino)propan-2-one (CID 116589787) is 1-(1-methylindazol-3-yl)-3-(prop-2-enylamino)propan-2-one.
What is the SMILES notation for 1-(1-methylindazol-3-yl)-3-(prop-2-enylamino)propan-2-one?
The canonical SMILES for 1-(1-methylindazol-3-yl)-3-(prop-2-enylamino)propan-2-one is C=CCNCC(=O)Cc1nn(C)c2ccccc12.
What is the InChIKey of 1-(1-methylindazol-3-yl)-3-(prop-2-enylamino)propan-2-one?
The InChIKey is WHPWFQFKPNLMQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N3O/c1-3-8-15-10-11(18)9-13-12-6-4-5-7-14(12)17(2)16-13/h3-7,15H,1,8-10H2,2H3.
What are the key properties of 1-(1-methylindazol-3-yl)-3-(prop-2-enylamino)propan-2-one?
1-(1-methylindazol-3-yl)-3-(prop-2-enylamino)propan-2-one has a molecular weight of 243.31 g/mol, XLogP of 1.46, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-methylindazol-3-yl)-3-(prop-2-enylamino)propan-2-one is sourced from PubChem (CID 116589787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).