3-[3-(2-pyrrolidin-1-ylethoxy)phenyl]-5-(1H-1,2,4-triazol-5-yl)-1H-indazole

C21H22N6O — CID 20789037

IUPAC3-[3-(2-pyrrolidin-1-ylethoxy)phenyl]-5-(1H-1,2,4-triazol-5-yl)-1H-indazole
SMILESc1cc(OCCN2CCCC2)cc(-c2n[nH]c3ccc(-c4ncn[nH]4)cc23)c1
InChIInChI=1S/C21H22N6O/c1-2-9-27(8-1)10-11-28-17-5-3-4-15(12-17)20-18-13-16(21-22-14-23-26-21)6-7-19(18)24-25-20/h3-7,12-14H,1-2,8-11H2,(H,24,25)(H,22,23,26)
InChIKeyOBPLYDRBSWFWKI-UHFFFAOYSA-N
MW374.45 g/mol
LogP3.49
Rot. Bonds6

About 3-[3-(2-pyrrolidin-1-ylethoxy)phenyl]-5-(1H-1,2,4-triazol-5-yl)-1H-indazole

3-[3-(2-pyrrolidin-1-ylethoxy)phenyl]-5-(1H-1,2,4-triazol-5-yl)-1H-indazole (PubChem CID 20789037) has the molecular formula C21H22N6O and a molecular weight of 374.45 g/mol. Its IUPAC name is 3-[3-(2-pyrrolidin-1-ylethoxy)phenyl]-5-(1H-1,2,4-triazol-5-yl)-1H-indazole.

Molecular Properties

Compound Name3-[3-(2-pyrrolidin-1-ylethoxy)phenyl]-5-(1H-1,2,4-triazol-5-yl)-1H-indazole
PubChem CID20789037
Molecular FormulaC21H22N6O
Molecular Weight374.45 g/mol
Exact Mass374.19
IUPAC Name3-[3-(2-pyrrolidin-1-ylethoxy)phenyl]-5-(1H-1,2,4-triazol-5-yl)-1H-indazole
SMILESc1cc(OCCN2CCCC2)cc(-c2n[nH]c3ccc(-c4ncn[nH]4)cc23)c1
InChIInChI=1S/C21H22N6O/c1-2-9-27(8-1)10-11-28-17-5-3-4-15(12-17)20-18-13-16(21-22-14-23-26-21)6-7-19(18)24-25-20/h3-7,12-14H,1-2,8-11H2,(H,24,25)(H,22,23,26)
InChIKeyOBPLYDRBSWFWKI-UHFFFAOYSA-N
XLogP3.49
TPSA82.72 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.45
LogP ≤ 53.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

3-(3-propoxyphenyl)-5-(1H-1,2,4-triazol-5-yl)-1H-indazole
CID 91128482
N,N-dimethyl-2-[3-[5-(1H-1,2,4-triazol-5-yl)-1H-indazol-3-yl]phenoxy]ethanamine
CID 22479784
3-[(1E,3Z,7E)-7-[2-(azepan-1-yl)ethoxy]cycloocta-1,3,7-trien-1-yl]-5-(1H-1,2,4-triazol-5-yl)-1H-indazole
CID 142958116
4-[3-fluoro-5-(2-pyrrolidin-1-ylethoxy)phenyl]-2-[5-[3-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-indazol-3-yl]-1H-imidazo[4,5-c]pyridine
CID 145034791
4-(3-fluorophenyl)-2-[5-[5-(2-pyrrolidin-1-ylethoxy)-3-pyridinyl]-1H-indazol-3-yl]-1H-imidazo[4,5-c]pyridine
CID 137019261
3-(3-methylphenyl)-5-(1H-1,2,4-triazol-5-yl)-1H-indazole
CID 21092512
3-[6-[2-(azepan-1-yl)ethoxy]naphthalen-2-yl]-1H-indazole-5-carbonitrile
CID 68907889
4-[3-fluoro-5-(2-pyrrolidin-1-ylethoxy)phenyl]-2-(5-pyridin-3-yl-1H-indazol-3-yl)-1H-imidazo[4,5-c]pyridine
CID 136937080
3-[3-[5-(1H-1,2,4-triazol-5-yl)-1H-indazol-3-yl]phenyl]imidazolidine-2,4-dione
CID 11279829
4-[[3-[3-[6-(2-pyrrolidin-1-ylethoxy)naphthalen-2-yl]-1H-indazol-5-yl]-1H-1,2,4-triazol-5-yl]methyl]morpholine
CID 11678075
1-[2-(3-phenylphenoxy)ethyl]piperidine
CID 58483782
3-(4-methylphenyl)-5-(1H-1,2,4-triazol-5-yl)-1H-indazole
CID 22479813

Frequently Asked Questions

What is the IUPAC name of 3-[3-(2-pyrrolidin-1-ylethoxy)phenyl]-5-(1H-1,2,4-triazol-5-yl)-1H-indazole?
The IUPAC name of 3-[3-(2-pyrrolidin-1-ylethoxy)phenyl]-5-(1H-1,2,4-triazol-5-yl)-1H-indazole (CID 20789037) is 3-[3-(2-pyrrolidin-1-ylethoxy)phenyl]-5-(1H-1,2,4-triazol-5-yl)-1H-indazole.
What is the SMILES notation for 3-[3-(2-pyrrolidin-1-ylethoxy)phenyl]-5-(1H-1,2,4-triazol-5-yl)-1H-indazole?
The canonical SMILES for 3-[3-(2-pyrrolidin-1-ylethoxy)phenyl]-5-(1H-1,2,4-triazol-5-yl)-1H-indazole is c1cc(OCCN2CCCC2)cc(-c2n[nH]c3ccc(-c4ncn[nH]4)cc23)c1.
What is the InChIKey of 3-[3-(2-pyrrolidin-1-ylethoxy)phenyl]-5-(1H-1,2,4-triazol-5-yl)-1H-indazole?
The InChIKey is OBPLYDRBSWFWKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N6O/c1-2-9-27(8-1)10-11-28-17-5-3-4-15(12-17)20-18-13-16(21-22-14-23-26-21)6-7-19(18)24-25-20/h3-7,12-14H,1-2,8-11H2,(H,24,25)(H,22,23,26).
What are the key properties of 3-[3-(2-pyrrolidin-1-ylethoxy)phenyl]-5-(1H-1,2,4-triazol-5-yl)-1H-indazole?
3-[3-(2-pyrrolidin-1-ylethoxy)phenyl]-5-(1H-1,2,4-triazol-5-yl)-1H-indazole has a molecular weight of 374.45 g/mol, XLogP of 3.49, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(2-pyrrolidin-1-ylethoxy)phenyl]-5-(1H-1,2,4-triazol-5-yl)-1H-indazole is sourced from PubChem (CID 20789037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).