3-(1H-indazol-3-yl)-5-(prop-2-enoylamino)-N-prop-2-ynylbenzamide

C20H16N4O2 — CID 154700546

IUPAC3-(1H-indazol-3-yl)-5-(prop-2-enoylamino)-N-prop-2-ynylbenzamide
SMILESC#CCNC(=O)c1cc(NC(=O)C=C)cc(-c2n[nH]c3ccccc23)c1
InChIInChI=1S/C20H16N4O2/c1-3-9-21-20(26)14-10-13(11-15(12-14)22-18(25)4-2)19-16-7-5-6-8-17(16)23-24-19/h1,4-8,10-12H,2,9H2,(H,21,26)(H,22,25)(H,23,24)
InChIKeyQLVGPPRZJNJOLD-UHFFFAOYSA-N
MW344.37 g/mol
LogP2.72
Rot. Bonds5

About 3-(1H-indazol-3-yl)-5-(prop-2-enoylamino)-N-prop-2-ynylbenzamide

3-(1H-indazol-3-yl)-5-(prop-2-enoylamino)-N-prop-2-ynylbenzamide (PubChem CID 154700546) has the molecular formula C20H16N4O2 and a molecular weight of 344.37 g/mol. Its IUPAC name is 3-(1H-indazol-3-yl)-5-(prop-2-enoylamino)-N-prop-2-ynylbenzamide.

Molecular Properties

Compound Name3-(1H-indazol-3-yl)-5-(prop-2-enoylamino)-N-prop-2-ynylbenzamide
PubChem CID154700546
Molecular FormulaC20H16N4O2
Molecular Weight344.37 g/mol
Exact Mass344.13
IUPAC Name3-(1H-indazol-3-yl)-5-(prop-2-enoylamino)-N-prop-2-ynylbenzamide
SMILESC#CCNC(=O)c1cc(NC(=O)C=C)cc(-c2n[nH]c3ccccc23)c1
InChIInChI=1S/C20H16N4O2/c1-3-9-21-20(26)14-10-13(11-15(12-14)22-18(25)4-2)19-16-7-5-6-8-17(16)23-24-19/h1,4-8,10-12H,2,9H2,(H,21,26)(H,22,25)(H,23,24)
InChIKeyQLVGPPRZJNJOLD-UHFFFAOYSA-N
XLogP2.72
TPSA86.88 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.37
LogP ≤ 52.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

Kw-2449
CID 11427553
N-Phenyl-1H-indazole-3-carboxamide
CID 9341021
4-[3-[(2,6-difluorophenyl)methylcarbamoyl]-4-fluorophenyl]-N-(1H-indazol-5-yl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxamide
CID 118888942
N-(1H-indazol-5-yl)benzamide
CID 2389948
1-[(2R)-4-benzoyl-2-methyl-piperazin-1-yl]-2-(1H-indazol-3-yl)ethane-1,2-dione
CID 6481410
N-(3-methylphenyl)-1H-indazole-3-carboxamide
CID 1505876
N-[[1-(2-anilino-2-oxoethyl)piperidin-4-yl]methyl]-5-methyl-1H-indazole-3-carboxamide
CID 9889536
4-Fluoro-N-[3-(1-methyl-piperidin-4-yl)-1H-indazol-5-yl]-benzamide
CID 9950390
n-Phenyl-1h-indazole-5-carboxamide
CID 22933429
N-(1-benzylpiperidin-4-yl)-1H-indazole-5-carboxamide
CID 22933917
N-isopropyl-3-{5-[4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrazol-3-yl}benzamide
CID 53317611
N-isopropyl-3-(5-(6-(4-methylpiperazin-1-yl)biphenyl-3-yl)-1H-pyrazol-3-yl)benzamide
CID 53322863

Frequently Asked Questions

What is the IUPAC name of 3-(1H-indazol-3-yl)-5-(prop-2-enoylamino)-N-prop-2-ynylbenzamide?
The IUPAC name of 3-(1H-indazol-3-yl)-5-(prop-2-enoylamino)-N-prop-2-ynylbenzamide (CID 154700546) is 3-(1H-indazol-3-yl)-5-(prop-2-enoylamino)-N-prop-2-ynylbenzamide.
What is the SMILES notation for 3-(1H-indazol-3-yl)-5-(prop-2-enoylamino)-N-prop-2-ynylbenzamide?
The canonical SMILES for 3-(1H-indazol-3-yl)-5-(prop-2-enoylamino)-N-prop-2-ynylbenzamide is C#CCNC(=O)c1cc(NC(=O)C=C)cc(-c2n[nH]c3ccccc23)c1.
What is the InChIKey of 3-(1H-indazol-3-yl)-5-(prop-2-enoylamino)-N-prop-2-ynylbenzamide?
The InChIKey is QLVGPPRZJNJOLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16N4O2/c1-3-9-21-20(26)14-10-13(11-15(12-14)22-18(25)4-2)19-16-7-5-6-8-17(16)23-24-19/h1,4-8,10-12H,2,9H2,(H,21,26)(H,22,25)(H,23,24).
What are the key properties of 3-(1H-indazol-3-yl)-5-(prop-2-enoylamino)-N-prop-2-ynylbenzamide?
3-(1H-indazol-3-yl)-5-(prop-2-enoylamino)-N-prop-2-ynylbenzamide has a molecular weight of 344.37 g/mol, XLogP of 2.72, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1H-indazol-3-yl)-5-(prop-2-enoylamino)-N-prop-2-ynylbenzamide is sourced from PubChem (CID 154700546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).