methyl 3-(6-chloro-3-pyridinyl)-1,4-dihydroindeno[2,1-d]pyrazole-6-carboxylate

C17H12ClN3O2 — CID 87731790

IUPACmethyl 3-(6-chloro-3-pyridinyl)-1,4-dihydroindeno[2,1-d]pyrazole-6-carboxylate
SMILESCOC(=O)c1ccc2c(c1)Cc1c(-c3ccc(Cl)nc3)n[nH]c1-2
InChIInChI=1S/C17H12ClN3O2/c1-23-17(22)9-2-4-12-11(6-9)7-13-15(20-21-16(12)13)10-3-5-14(18)19-8-10/h2-6,8H,7H2,1H3,(H,20,21)
InChIKeyYWIOTHQYXSKPRN-UHFFFAOYSA-N
MW325.76 g/mol
LogP3.48
Rot. Bonds2

About methyl 3-(6-chloro-3-pyridinyl)-1,4-dihydroindeno[2,1-d]pyrazole-6-carboxylate

methyl 3-(6-chloro-3-pyridinyl)-1,4-dihydroindeno[2,1-d]pyrazole-6-carboxylate (PubChem CID 87731790) has the molecular formula C17H12ClN3O2 and a molecular weight of 325.76 g/mol. Its IUPAC name is methyl 3-(6-chloro-3-pyridinyl)-1,4-dihydroindeno[2,1-d]pyrazole-6-carboxylate.

Molecular Properties

Compound Namemethyl 3-(6-chloro-3-pyridinyl)-1,4-dihydroindeno[2,1-d]pyrazole-6-carboxylate
PubChem CID87731790
Molecular FormulaC17H12ClN3O2
Molecular Weight325.76 g/mol
Exact Mass325.06
IUPAC Namemethyl 3-(6-chloro-3-pyridinyl)-1,4-dihydroindeno[2,1-d]pyrazole-6-carboxylate
SMILESCOC(=O)c1ccc2c(c1)Cc1c(-c3ccc(Cl)nc3)n[nH]c1-2
InChIInChI=1S/C17H12ClN3O2/c1-23-17(22)9-2-4-12-11(6-9)7-13-15(20-21-16(12)13)10-3-5-14(18)19-8-10/h2-6,8H,7H2,1H3,(H,20,21)
InChIKeyYWIOTHQYXSKPRN-UHFFFAOYSA-N
XLogP3.48
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.76
LogP ≤ 53.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 3-(6-chloro-3-pyridinyl)-1,4-dihydroindeno[2,1-d]pyrazole-6-carboxylate?
The IUPAC name of methyl 3-(6-chloro-3-pyridinyl)-1,4-dihydroindeno[2,1-d]pyrazole-6-carboxylate (CID 87731790) is methyl 3-(6-chloro-3-pyridinyl)-1,4-dihydroindeno[2,1-d]pyrazole-6-carboxylate.
What is the SMILES notation for methyl 3-(6-chloro-3-pyridinyl)-1,4-dihydroindeno[2,1-d]pyrazole-6-carboxylate?
The canonical SMILES for methyl 3-(6-chloro-3-pyridinyl)-1,4-dihydroindeno[2,1-d]pyrazole-6-carboxylate is COC(=O)c1ccc2c(c1)Cc1c(-c3ccc(Cl)nc3)n[nH]c1-2.
What is the InChIKey of methyl 3-(6-chloro-3-pyridinyl)-1,4-dihydroindeno[2,1-d]pyrazole-6-carboxylate?
The InChIKey is YWIOTHQYXSKPRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12ClN3O2/c1-23-17(22)9-2-4-12-11(6-9)7-13-15(20-21-16(12)13)10-3-5-14(18)19-8-10/h2-6,8H,7H2,1H3,(H,20,21).
What are the key properties of methyl 3-(6-chloro-3-pyridinyl)-1,4-dihydroindeno[2,1-d]pyrazole-6-carboxylate?
methyl 3-(6-chloro-3-pyridinyl)-1,4-dihydroindeno[2,1-d]pyrazole-6-carboxylate has a molecular weight of 325.76 g/mol, XLogP of 3.48, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(6-chloro-3-pyridinyl)-1,4-dihydroindeno[2,1-d]pyrazole-6-carboxylate is sourced from PubChem (CID 87731790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).