N-(7-chloro-1H-indazol-3-yl)-3-prop-2-ynoxypropanamide

C13H12ClN3O2 — CID 75389874

IUPACN-(7-chloro-1H-indazol-3-yl)-3-prop-2-ynoxypropanamide
SMILESC#CCOCCC(=O)Nc1n[nH]c2c(Cl)cccc12
InChIInChI=1S/C13H12ClN3O2/c1-2-7-19-8-6-11(18)15-13-9-4-3-5-10(14)12(9)16-17-13/h1,3-5H,6-8H2,(H2,15,16,17,18)
InChIKeyPOHSGLDWKRKKAN-UHFFFAOYSA-N
MW277.71 g/mol
LogP2.19
Rot. Bonds5

About N-(7-chloro-1H-indazol-3-yl)-3-prop-2-ynoxypropanamide

N-(7-chloro-1H-indazol-3-yl)-3-prop-2-ynoxypropanamide (PubChem CID 75389874) has the molecular formula C13H12ClN3O2 and a molecular weight of 277.71 g/mol. Its IUPAC name is N-(7-chloro-1H-indazol-3-yl)-3-prop-2-ynoxypropanamide.

Molecular Properties

Compound NameN-(7-chloro-1H-indazol-3-yl)-3-prop-2-ynoxypropanamide
PubChem CID75389874
Molecular FormulaC13H12ClN3O2
Molecular Weight277.71 g/mol
Exact Mass277.06
IUPAC NameN-(7-chloro-1H-indazol-3-yl)-3-prop-2-ynoxypropanamide
SMILESC#CCOCCC(=O)Nc1n[nH]c2c(Cl)cccc12
InChIInChI=1S/C13H12ClN3O2/c1-2-7-19-8-6-11(18)15-13-9-4-3-5-10(14)12(9)16-17-13/h1,3-5H,6-8H2,(H2,15,16,17,18)
InChIKeyPOHSGLDWKRKKAN-UHFFFAOYSA-N
XLogP2.19
TPSA67.01 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.71
LogP ≤ 52.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(7-chloro-1H-indazol-3-yl)-3-prop-2-ynoxypropanamide?
The IUPAC name of N-(7-chloro-1H-indazol-3-yl)-3-prop-2-ynoxypropanamide (CID 75389874) is N-(7-chloro-1H-indazol-3-yl)-3-prop-2-ynoxypropanamide.
What is the SMILES notation for N-(7-chloro-1H-indazol-3-yl)-3-prop-2-ynoxypropanamide?
The canonical SMILES for N-(7-chloro-1H-indazol-3-yl)-3-prop-2-ynoxypropanamide is C#CCOCCC(=O)Nc1n[nH]c2c(Cl)cccc12.
What is the InChIKey of N-(7-chloro-1H-indazol-3-yl)-3-prop-2-ynoxypropanamide?
The InChIKey is POHSGLDWKRKKAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12ClN3O2/c1-2-7-19-8-6-11(18)15-13-9-4-3-5-10(14)12(9)16-17-13/h1,3-5H,6-8H2,(H2,15,16,17,18).
What are the key properties of N-(7-chloro-1H-indazol-3-yl)-3-prop-2-ynoxypropanamide?
N-(7-chloro-1H-indazol-3-yl)-3-prop-2-ynoxypropanamide has a molecular weight of 277.71 g/mol, XLogP of 2.19, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(7-chloro-1H-indazol-3-yl)-3-prop-2-ynoxypropanamide is sourced from PubChem (CID 75389874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).