2-[(5-chloroindazol-2-yl)methyl]pyridine-4-carboxylic acid;methane;methyl 2-[(5-chloroindazol-2-yl)methyl]pyridine-4-carboxylate;oxolane

C34H34Cl2N6O5 — CID 159220015

IUPAC2-[(5-chloroindazol-2-yl)methyl]pyridine-4-carboxylic acid;methane;methyl 2-[(5-chloroindazol-2-yl)methyl]pyridine-4-carboxylate;oxolane
SMILESC.C1CCOC1.COC(=O)c1ccnc(Cn2cc3cc(Cl)ccc3n2)c1.O=C(O)c1ccnc(Cn2cc3cc(Cl)ccc3n2)c1
InChIInChI=1S/C15H12ClN3O2.C14H10ClN3O2.C4H8O.CH4/c1-21-15(20)10-4-5-17-13(7-10)9-19-8-11-6-12(16)2-3-14(11)18-19;15-11-1-2-13-10(5-11)7-18(17-13)8-12-6-9(14(19)20)3-4-16-12;1-2-4-5-3-1;/h2-8H,9H2,1H3;1-7H,8H2,(H,19,20);1-4H2;1H4
InChIKeyKROHOJQGTVCUGI-UHFFFAOYSA-N
MW677.59 g/mol
LogP7.18
Rot. Bonds6

About 2-[(5-chloroindazol-2-yl)methyl]pyridine-4-carboxylic acid;methane;methyl 2-[(5-chloroindazol-2-yl)methyl]pyridine-4-carboxylate;oxolane

2-[(5-chloroindazol-2-yl)methyl]pyridine-4-carboxylic acid;methane;methyl 2-[(5-chloroindazol-2-yl)methyl]pyridine-4-carboxylate;oxolane (PubChem CID 159220015) has the molecular formula C34H34Cl2N6O5 and a molecular weight of 677.59 g/mol. Its IUPAC name is 2-[(5-chloroindazol-2-yl)methyl]pyridine-4-carboxylic acid;methane;methyl 2-[(5-chloroindazol-2-yl)methyl]pyridine-4-carboxylate;oxolane.

Molecular Properties

Compound Name2-[(5-chloroindazol-2-yl)methyl]pyridine-4-carboxylic acid;methane;methyl 2-[(5-chloroindazol-2-yl)methyl]pyridine-4-carboxylate;oxolane
PubChem CID159220015
Molecular FormulaC34H34Cl2N6O5
Molecular Weight677.59 g/mol
Exact Mass676.20
IUPAC Name2-[(5-chloroindazol-2-yl)methyl]pyridine-4-carboxylic acid;methane;methyl 2-[(5-chloroindazol-2-yl)methyl]pyridine-4-carboxylate;oxolane
SMILESC.C1CCOC1.COC(=O)c1ccnc(Cn2cc3cc(Cl)ccc3n2)c1.O=C(O)c1ccnc(Cn2cc3cc(Cl)ccc3n2)c1
InChIInChI=1S/C15H12ClN3O2.C14H10ClN3O2.C4H8O.CH4/c1-21-15(20)10-4-5-17-13(7-10)9-19-8-11-6-12(16)2-3-14(11)18-19;15-11-1-2-13-10(5-11)7-18(17-13)8-12-6-9(14(19)20)3-4-16-12;1-2-4-5-3-1;/h2-8H,9H2,1H3;1-7H,8H2,(H,19,20);1-4H2;1H4
InChIKeyKROHOJQGTVCUGI-UHFFFAOYSA-N
XLogP7.18
TPSA134.25 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500677.59
LogP ≤ 57.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 2-[(5-chloroindazol-2-yl)methyl]pyridine-4-carboxylic acid;methane;methyl 2-[(5-chloroindazol-2-yl)methyl]pyridine-4-carboxylate;oxolane?
The IUPAC name of 2-[(5-chloroindazol-2-yl)methyl]pyridine-4-carboxylic acid;methane;methyl 2-[(5-chloroindazol-2-yl)methyl]pyridine-4-carboxylate;oxolane (CID 159220015) is 2-[(5-chloroindazol-2-yl)methyl]pyridine-4-carboxylic acid;methane;methyl 2-[(5-chloroindazol-2-yl)methyl]pyridine-4-carboxylate;oxolane.
What is the SMILES notation for 2-[(5-chloroindazol-2-yl)methyl]pyridine-4-carboxylic acid;methane;methyl 2-[(5-chloroindazol-2-yl)methyl]pyridine-4-carboxylate;oxolane?
The canonical SMILES for 2-[(5-chloroindazol-2-yl)methyl]pyridine-4-carboxylic acid;methane;methyl 2-[(5-chloroindazol-2-yl)methyl]pyridine-4-carboxylate;oxolane is C.C1CCOC1.COC(=O)c1ccnc(Cn2cc3cc(Cl)ccc3n2)c1.O=C(O)c1ccnc(Cn2cc3cc(Cl)ccc3n2)c1.
What is the InChIKey of 2-[(5-chloroindazol-2-yl)methyl]pyridine-4-carboxylic acid;methane;methyl 2-[(5-chloroindazol-2-yl)methyl]pyridine-4-carboxylate;oxolane?
The InChIKey is KROHOJQGTVCUGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12ClN3O2.C14H10ClN3O2.C4H8O.CH4/c1-21-15(20)10-4-5-17-13(7-10)9-19-8-11-6-12(16)2-3-14(11)18-19;15-11-1-2-13-10(5-11)7-18(17-13)8-12-6-9(14(19)20)3-4-16-12;1-2-4-5-3-1;/h2-8H,9H2,1H3;1-7H,8H2,(H,19,20);1-4H2;1H4.
What are the key properties of 2-[(5-chloroindazol-2-yl)methyl]pyridine-4-carboxylic acid;methane;methyl 2-[(5-chloroindazol-2-yl)methyl]pyridine-4-carboxylate;oxolane?
2-[(5-chloroindazol-2-yl)methyl]pyridine-4-carboxylic acid;methane;methyl 2-[(5-chloroindazol-2-yl)methyl]pyridine-4-carboxylate;oxolane has a molecular weight of 677.59 g/mol, XLogP of 7.18, 6 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-chloroindazol-2-yl)methyl]pyridine-4-carboxylic acid;methane;methyl 2-[(5-chloroindazol-2-yl)methyl]pyridine-4-carboxylate;oxolane is sourced from PubChem (CID 159220015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).