3-chloro-2-[4-(pyrrolidin-2-ylmethoxy)phenyl]indazole

C18H18ClN3O — CID 68705225

IUPAC3-chloro-2-[4-(pyrrolidin-2-ylmethoxy)phenyl]indazole
SMILESClc1c2ccccc2nn1-c1ccc(OCC2CCCN2)cc1
InChIInChI=1S/C18H18ClN3O/c19-18-16-5-1-2-6-17(16)21-22(18)14-7-9-15(10-8-14)23-12-13-4-3-11-20-13/h1-2,5-10,13,20H,3-4,11-12H2
InChIKeyZIRHEVLWOJCMOZ-UHFFFAOYSA-N
MW327.82 g/mol
LogP3.81
Rot. Bonds4

About 3-chloro-2-[4-(pyrrolidin-2-ylmethoxy)phenyl]indazole

3-chloro-2-[4-(pyrrolidin-2-ylmethoxy)phenyl]indazole (PubChem CID 68705225) has the molecular formula C18H18ClN3O and a molecular weight of 327.82 g/mol. Its IUPAC name is 3-chloro-2-[4-(pyrrolidin-2-ylmethoxy)phenyl]indazole.

Molecular Properties

Compound Name3-chloro-2-[4-(pyrrolidin-2-ylmethoxy)phenyl]indazole
PubChem CID68705225
Molecular FormulaC18H18ClN3O
Molecular Weight327.82 g/mol
Exact Mass327.11
IUPAC Name3-chloro-2-[4-(pyrrolidin-2-ylmethoxy)phenyl]indazole
SMILESClc1c2ccccc2nn1-c1ccc(OCC2CCCN2)cc1
InChIInChI=1S/C18H18ClN3O/c19-18-16-5-1-2-6-17(16)21-22(18)14-7-9-15(10-8-14)23-12-13-4-3-11-20-13/h1-2,5-10,13,20H,3-4,11-12H2
InChIKeyZIRHEVLWOJCMOZ-UHFFFAOYSA-N
XLogP3.81
TPSA39.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.82
LogP ≤ 53.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-chloro-2-[4-(2-chloroethoxy)phenyl]indazole;4-(3-chloroindazol-2-yl)phenol;4-[2-[4-(3-chloroindazol-2-yl)phenoxy]ethyl-methylamino]butanoic acid;3-[2-[4-(3-chloroindazol-2-yl)phenoxy]ethyl-methylamino]propanoic acid;2-[4-(3-chloroindazol-2-yl)phenoxy]-N-methylethanamine;3-chloro-2-[4-[[(2S)-pyrrolidin-2-yl]methoxy]phenyl]indazole;3-chloro-2-[4-[[(2R)-pyrrolidin-2-yl]methoxy]phenyl]indazole;tetrahydrochloride
CID 158258630
2-(phenoxymethyl)pyrrolidine;hydrochloride
CID 67802747
4-[(2R)-2-[[4-(3-chloroindazol-2-yl)phenoxy]methyl]pyrrolidin-1-yl]butanoic acid
CID 58900126
2-[4-[[(2R)-pyrrolidin-2-yl]methoxy]phenyl]isoindole-1,3-dione
CID 23582860
2-[(3,4-dichlorophenoxy)methyl]pyrrolidine
CID 22456719
(2R)-2-[(3,4-dichlorophenoxy)methyl]pyrrolidine
CID 102820118
2-[4-[[(2R)-pyrrolidin-2-yl]methoxy]phenoxy]pyridine
CID 58852476
2-[4-[[(2R)-pyrrolidin-2-yl]methoxy]phenoxy]-1,3-benzoxazole
CID 68999250
(2S)-2-[(4-chloro-3-fluorophenoxy)methyl]pyrrolidine
CID 102820220
(2R)-2-[(2,6-dichlorophenoxy)methyl]pyrrolidine
CID 102820117
4-(piperidin-2-ylmethoxy)quinoline
CID 62348463
benzene;3-pyrrolidin-1-yl-5-(pyrrolidin-2-ylmethoxy)pyridine
CID 143977024

Frequently Asked Questions

What is the IUPAC name of 3-chloro-2-[4-(pyrrolidin-2-ylmethoxy)phenyl]indazole?
The IUPAC name of 3-chloro-2-[4-(pyrrolidin-2-ylmethoxy)phenyl]indazole (CID 68705225) is 3-chloro-2-[4-(pyrrolidin-2-ylmethoxy)phenyl]indazole.
What is the SMILES notation for 3-chloro-2-[4-(pyrrolidin-2-ylmethoxy)phenyl]indazole?
The canonical SMILES for 3-chloro-2-[4-(pyrrolidin-2-ylmethoxy)phenyl]indazole is Clc1c2ccccc2nn1-c1ccc(OCC2CCCN2)cc1.
What is the InChIKey of 3-chloro-2-[4-(pyrrolidin-2-ylmethoxy)phenyl]indazole?
The InChIKey is ZIRHEVLWOJCMOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18ClN3O/c19-18-16-5-1-2-6-17(16)21-22(18)14-7-9-15(10-8-14)23-12-13-4-3-11-20-13/h1-2,5-10,13,20H,3-4,11-12H2.
What are the key properties of 3-chloro-2-[4-(pyrrolidin-2-ylmethoxy)phenyl]indazole?
3-chloro-2-[4-(pyrrolidin-2-ylmethoxy)phenyl]indazole has a molecular weight of 327.82 g/mol, XLogP of 3.81, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-2-[4-(pyrrolidin-2-ylmethoxy)phenyl]indazole is sourced from PubChem (CID 68705225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).