methyl 6-acetyl-4-chloro-7-phenyl-2H-indazole-3-carboxylate

C17H13ClN2O3 — CID 129097660

IUPACmethyl 6-acetyl-4-chloro-7-phenyl-2H-indazole-3-carboxylate
SMILESCOC(=O)c1[nH]nc2c(-c3ccccc3)c(C(C)=O)cc(Cl)c12
InChIInChI=1S/C17H13ClN2O3/c1-9(21)11-8-12(18)14-15(19-20-16(14)17(22)23-2)13(11)10-6-4-3-5-7-10/h3-8H,1-2H3,(H,19,20)
InChIKeyRGTSCESEKBWFEE-UHFFFAOYSA-N
MW328.76 g/mol
LogP3.87
Rot. Bonds3

About methyl 6-acetyl-4-chloro-7-phenyl-2H-indazole-3-carboxylate

methyl 6-acetyl-4-chloro-7-phenyl-2H-indazole-3-carboxylate (PubChem CID 129097660) has the molecular formula C17H13ClN2O3 and a molecular weight of 328.76 g/mol. Its IUPAC name is methyl 6-acetyl-4-chloro-7-phenyl-2H-indazole-3-carboxylate.

Molecular Properties

Compound Namemethyl 6-acetyl-4-chloro-7-phenyl-2H-indazole-3-carboxylate
PubChem CID129097660
Molecular FormulaC17H13ClN2O3
Molecular Weight328.76 g/mol
Exact Mass328.06
IUPAC Namemethyl 6-acetyl-4-chloro-7-phenyl-2H-indazole-3-carboxylate
SMILESCOC(=O)c1[nH]nc2c(-c3ccccc3)c(C(C)=O)cc(Cl)c12
InChIInChI=1S/C17H13ClN2O3/c1-9(21)11-8-12(18)14-15(19-20-16(14)17(22)23-2)13(11)10-6-4-3-5-7-10/h3-8H,1-2H3,(H,19,20)
InChIKeyRGTSCESEKBWFEE-UHFFFAOYSA-N
XLogP3.87
TPSA72.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.76
LogP ≤ 53.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 3-amino-4-(2-chlorophenyl)-1H-pyrazole-5-carboxylate
CID 82087785
methyl 7-chloro-3-phenyl-1H-indole-2-carboxylate
CID 166475893
methyl 4,5,7-trimethyl-2H-indazole-3-carboxylate
CID 59728955
methyl 2-acetamido-4-chloro-3-phenylbenzoate
CID 140992761
methyl 3-phenyl-1H-pyrazole-5-carboxylate
CID 644585
methyl 4-chloro-6-phenylpyridine-2-carboxylate
CID 12784958
methyl 2,6-dichloro-4-(4-phenylimidazol-1-yl)benzoate
CID 157035630
methyl 2H-benzo[g]indazole-3-carboxylate
CID 141005512
methyl 3-acetylazulene-1-carboxylate
CID 11241652
methyl 5-chloro-6-[(Z)-hydrazinylidenemethyl]-2-phenylpyridine-3-carboxylate
CID 129097540
methyl 5-chloro-6-methanehydrazonoyl-2-phenylpyridine-3-carboxylate
CID 129097541
methyl 5-chloro-6-cyano-2-phenylpyridine-3-carboxylate
CID 129097942

Frequently Asked Questions

What is the IUPAC name of methyl 6-acetyl-4-chloro-7-phenyl-2H-indazole-3-carboxylate?
The IUPAC name of methyl 6-acetyl-4-chloro-7-phenyl-2H-indazole-3-carboxylate (CID 129097660) is methyl 6-acetyl-4-chloro-7-phenyl-2H-indazole-3-carboxylate.
What is the SMILES notation for methyl 6-acetyl-4-chloro-7-phenyl-2H-indazole-3-carboxylate?
The canonical SMILES for methyl 6-acetyl-4-chloro-7-phenyl-2H-indazole-3-carboxylate is COC(=O)c1[nH]nc2c(-c3ccccc3)c(C(C)=O)cc(Cl)c12.
What is the InChIKey of methyl 6-acetyl-4-chloro-7-phenyl-2H-indazole-3-carboxylate?
The InChIKey is RGTSCESEKBWFEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13ClN2O3/c1-9(21)11-8-12(18)14-15(19-20-16(14)17(22)23-2)13(11)10-6-4-3-5-7-10/h3-8H,1-2H3,(H,19,20).
What are the key properties of methyl 6-acetyl-4-chloro-7-phenyl-2H-indazole-3-carboxylate?
methyl 6-acetyl-4-chloro-7-phenyl-2H-indazole-3-carboxylate has a molecular weight of 328.76 g/mol, XLogP of 3.87, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-acetyl-4-chloro-7-phenyl-2H-indazole-3-carboxylate is sourced from PubChem (CID 129097660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).