N-[1-(3-chlorophenyl)-3-methylbutyl]-3-pyridin-4-yl-1H-indazole-5-carboxamide

C24H23ClN4O — CID 127048111

IUPACN-[1-(3-chlorophenyl)-3-methylbutyl]-3-pyridin-4-yl-1H-indazole-5-carboxamide
SMILESCC(C)CC(NC(=O)c1ccc2[nH]nc(-c3ccncc3)c2c1)c1cccc(Cl)c1
InChIInChI=1S/C24H23ClN4O/c1-15(2)12-22(17-4-3-5-19(25)13-17)27-24(30)18-6-7-21-20(14-18)23(29-28-21)16-8-10-26-11-9-16/h3-11,13-15,22H,12H2,1-2H3,(H,27,30)(H,28,29)
InChIKeyNAAALHRVSSIRAA-UHFFFAOYSA-N
MW418.93 g/mol
LogP5.80
Rot. Bonds6

About N-[1-(3-chlorophenyl)-3-methylbutyl]-3-pyridin-4-yl-1H-indazole-5-carboxamide

N-[1-(3-chlorophenyl)-3-methylbutyl]-3-pyridin-4-yl-1H-indazole-5-carboxamide (PubChem CID 127048111) has the molecular formula C24H23ClN4O and a molecular weight of 418.93 g/mol. Its IUPAC name is N-[1-(3-chlorophenyl)-3-methylbutyl]-3-pyridin-4-yl-1H-indazole-5-carboxamide.

Molecular Properties

Compound NameN-[1-(3-chlorophenyl)-3-methylbutyl]-3-pyridin-4-yl-1H-indazole-5-carboxamide
PubChem CID127048111
Molecular FormulaC24H23ClN4O
Molecular Weight418.93 g/mol
Exact Mass418.16
IUPAC NameN-[1-(3-chlorophenyl)-3-methylbutyl]-3-pyridin-4-yl-1H-indazole-5-carboxamide
SMILESCC(C)CC(NC(=O)c1ccc2[nH]nc(-c3ccncc3)c2c1)c1cccc(Cl)c1
InChIInChI=1S/C24H23ClN4O/c1-15(2)12-22(17-4-3-5-19(25)13-17)27-24(30)18-6-7-21-20(14-18)23(29-28-21)16-8-10-26-11-9-16/h3-11,13-15,22H,12H2,1-2H3,(H,27,30)(H,28,29)
InChIKeyNAAALHRVSSIRAA-UHFFFAOYSA-N
XLogP5.80
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.93
LogP ≤ 55.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[1-(3-chlorophenyl)-3-methylbutyl]-3-pyridin-4-yl-1H-indazole-5-carboxamide?
The IUPAC name of N-[1-(3-chlorophenyl)-3-methylbutyl]-3-pyridin-4-yl-1H-indazole-5-carboxamide (CID 127048111) is N-[1-(3-chlorophenyl)-3-methylbutyl]-3-pyridin-4-yl-1H-indazole-5-carboxamide.
What is the SMILES notation for N-[1-(3-chlorophenyl)-3-methylbutyl]-3-pyridin-4-yl-1H-indazole-5-carboxamide?
The canonical SMILES for N-[1-(3-chlorophenyl)-3-methylbutyl]-3-pyridin-4-yl-1H-indazole-5-carboxamide is CC(C)CC(NC(=O)c1ccc2[nH]nc(-c3ccncc3)c2c1)c1cccc(Cl)c1.
What is the InChIKey of N-[1-(3-chlorophenyl)-3-methylbutyl]-3-pyridin-4-yl-1H-indazole-5-carboxamide?
The InChIKey is NAAALHRVSSIRAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23ClN4O/c1-15(2)12-22(17-4-3-5-19(25)13-17)27-24(30)18-6-7-21-20(14-18)23(29-28-21)16-8-10-26-11-9-16/h3-11,13-15,22H,12H2,1-2H3,(H,27,30)(H,28,29).
What are the key properties of N-[1-(3-chlorophenyl)-3-methylbutyl]-3-pyridin-4-yl-1H-indazole-5-carboxamide?
N-[1-(3-chlorophenyl)-3-methylbutyl]-3-pyridin-4-yl-1H-indazole-5-carboxamide has a molecular weight of 418.93 g/mol, XLogP of 5.80, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(3-chlorophenyl)-3-methylbutyl]-3-pyridin-4-yl-1H-indazole-5-carboxamide is sourced from PubChem (CID 127048111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).