4-(4-isocyanophenyl)-1-[1-(2-pyrrolidin-1-ylethyl)indazol-5-yl]pyridin-2-one;hydrochloride

C25H24ClN5O — CID 158339669

IUPAC4-(4-isocyanophenyl)-1-[1-(2-pyrrolidin-1-ylethyl)indazol-5-yl]pyridin-2-one;hydrochloride
SMILESCl.[C-]#[N+]c1ccc(-c2ccn(-c3ccc4c(cnn4CCN4CCCC4)c3)c(=O)c2)cc1
InChIInChI=1S/C25H23N5O.ClH/c1-26-22-6-4-19(5-7-22)20-10-13-29(25(31)17-20)23-8-9-24-21(16-23)18-27-30(24)15-14-28-11-2-3-12-28;/h4-10,13,16-18H,2-3,11-12,14-15H2;1H
InChIKeyBMIRECFNBWFJTI-UHFFFAOYSA-N
MW445.95 g/mol
LogP4.92
Rot. Bonds5

About 4-(4-isocyanophenyl)-1-[1-(2-pyrrolidin-1-ylethyl)indazol-5-yl]pyridin-2-one;hydrochloride

4-(4-isocyanophenyl)-1-[1-(2-pyrrolidin-1-ylethyl)indazol-5-yl]pyridin-2-one;hydrochloride (PubChem CID 158339669) has the molecular formula C25H24ClN5O and a molecular weight of 445.95 g/mol. Its IUPAC name is 4-(4-isocyanophenyl)-1-[1-(2-pyrrolidin-1-ylethyl)indazol-5-yl]pyridin-2-one;hydrochloride.

Molecular Properties

Compound Name4-(4-isocyanophenyl)-1-[1-(2-pyrrolidin-1-ylethyl)indazol-5-yl]pyridin-2-one;hydrochloride
PubChem CID158339669
Molecular FormulaC25H24ClN5O
Molecular Weight445.95 g/mol
Exact Mass445.17
IUPAC Name4-(4-isocyanophenyl)-1-[1-(2-pyrrolidin-1-ylethyl)indazol-5-yl]pyridin-2-one;hydrochloride
SMILESCl.[C-]#[N+]c1ccc(-c2ccn(-c3ccc4c(cnn4CCN4CCCC4)c3)c(=O)c2)cc1
InChIInChI=1S/C25H23N5O.ClH/c1-26-22-6-4-19(5-7-22)20-10-13-29(25(31)17-20)23-8-9-24-21(16-23)18-27-30(24)15-14-28-11-2-3-12-28;/h4-10,13,16-18H,2-3,11-12,14-15H2;1H
InChIKeyBMIRECFNBWFJTI-UHFFFAOYSA-N
XLogP4.92
TPSA47.42 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.95
LogP ≤ 54.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

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Related Compounds

4-(4-methylphenyl)-1-[1-(2-pyrrolidin-1-ylethyl)indazol-5-yl]pyridin-2-one
CID 25205153
4-naphthalen-2-yl-1-[1-(2-pyrrolidin-1-ylethyl)indazol-5-yl]pyridin-2-one;hydrochloride
CID 66719155
4-(5-methyl-2-pyridinyl)-1-[1-(2-pyrrolidin-1-ylethyl)indazol-5-yl]pyridin-2-one;hydrochloride
CID 66719109
4-(1-benzothiophen-2-yl)-1-[1-(2-pyrrolidin-1-ylethyl)indazol-5-yl]pyridin-2-one;hydrochloride
CID 66719134
4-[2,4-bis(trifluoromethyl)phenyl]-1-[1-(2-pyrrolidin-1-ylethyl)indazol-5-yl]pyridin-2-one;hydrochloride
CID 87122633
4-[5-(hydroxymethyl)-1-methylindol-2-yl]-1-[1-(2-pyrrolidin-1-ylethyl)indazol-5-yl]pyridin-2-one;dihydrochloride
CID 161452478
4-(4-methoxy-2-methylphenyl)-1-[1-(2-pyrrolidin-1-ylethyl)indazol-5-yl]pyridin-2-one
CID 25205665
1-[1-[2-[(3S)-3-hydroxypyrrolidin-1-yl]ethyl]indazol-5-yl]-4-[4-(trifluoromethyl)phenyl]pyridin-2-one;hydrochloride
CID 66719398
4-(2-chloro-4-methoxyphenyl)-1-[1-(2-pyrrolidin-1-ylethyl)indazol-5-yl]pyridin-2-one;4-(4-ethoxyphenyl)-1-[1-(2-pyrrolidin-1-ylethyl)indazol-5-yl]pyridin-2-one
CID 157156254
4-[2-(4-fluorophenyl)ethyl]-1-[1-(2-pyrrolidin-1-ylethyl)indazol-5-yl]pyridin-2-one
CID 25055554
4-(2,4-dichlorophenyl)-1-[1-(2-pyrrolidin-1-ylethyl)indazol-5-yl]pyridin-2-one;bis(4-(4-methylphenyl)-1-[1-(2-pyrrolidin-1-ylethyl)indazol-5-yl]pyridin-2-one);4-naphthalen-1-yl-1-[1-(2-pyrrolidin-1-ylethyl)indazol-5-yl]pyridin-2-one
CID 160565097
1-[1-[2-[(3S)-3-methylpyrrolidin-1-yl]ethyl]indazol-5-yl]-4-[4-(trifluoromethyl)phenyl]pyridin-2-one;hydrochloride
CID 162337660

Frequently Asked Questions

What is the IUPAC name of 4-(4-isocyanophenyl)-1-[1-(2-pyrrolidin-1-ylethyl)indazol-5-yl]pyridin-2-one;hydrochloride?
The IUPAC name of 4-(4-isocyanophenyl)-1-[1-(2-pyrrolidin-1-ylethyl)indazol-5-yl]pyridin-2-one;hydrochloride (CID 158339669) is 4-(4-isocyanophenyl)-1-[1-(2-pyrrolidin-1-ylethyl)indazol-5-yl]pyridin-2-one;hydrochloride.
What is the SMILES notation for 4-(4-isocyanophenyl)-1-[1-(2-pyrrolidin-1-ylethyl)indazol-5-yl]pyridin-2-one;hydrochloride?
The canonical SMILES for 4-(4-isocyanophenyl)-1-[1-(2-pyrrolidin-1-ylethyl)indazol-5-yl]pyridin-2-one;hydrochloride is Cl.[C-]#[N+]c1ccc(-c2ccn(-c3ccc4c(cnn4CCN4CCCC4)c3)c(=O)c2)cc1.
What is the InChIKey of 4-(4-isocyanophenyl)-1-[1-(2-pyrrolidin-1-ylethyl)indazol-5-yl]pyridin-2-one;hydrochloride?
The InChIKey is BMIRECFNBWFJTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23N5O.ClH/c1-26-22-6-4-19(5-7-22)20-10-13-29(25(31)17-20)23-8-9-24-21(16-23)18-27-30(24)15-14-28-11-2-3-12-28;/h4-10,13,16-18H,2-3,11-12,14-15H2;1H.
What are the key properties of 4-(4-isocyanophenyl)-1-[1-(2-pyrrolidin-1-ylethyl)indazol-5-yl]pyridin-2-one;hydrochloride?
4-(4-isocyanophenyl)-1-[1-(2-pyrrolidin-1-ylethyl)indazol-5-yl]pyridin-2-one;hydrochloride has a molecular weight of 445.95 g/mol, XLogP of 4.92, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-isocyanophenyl)-1-[1-(2-pyrrolidin-1-ylethyl)indazol-5-yl]pyridin-2-one;hydrochloride is sourced from PubChem (CID 158339669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).