N-[(1-cyanopyrrolidin-3-yl)methyl]-1-[(2,4-dichlorophenyl)methyl]indazole-3-carboxamide

C21H19Cl2N5O — CID 129247222

IUPACN-[(1-cyanopyrrolidin-3-yl)methyl]-1-[(2,4-dichlorophenyl)methyl]indazole-3-carboxamide
SMILESN#CN1CCC(CNC(=O)c2nn(Cc3ccc(Cl)cc3Cl)c3ccccc23)C1
InChIInChI=1S/C21H19Cl2N5O/c22-16-6-5-15(18(23)9-16)12-28-19-4-2-1-3-17(19)20(26-28)21(29)25-10-14-7-8-27(11-14)13-24/h1-6,9,14H,7-8,10-12H2,(H,25,29)
InChIKeyZMBFMJWKUJHYMF-UHFFFAOYSA-N
MW428.32 g/mol
LogP3.92
Rot. Bonds5

About N-[(1-cyanopyrrolidin-3-yl)methyl]-1-[(2,4-dichlorophenyl)methyl]indazole-3-carboxamide

N-[(1-cyanopyrrolidin-3-yl)methyl]-1-[(2,4-dichlorophenyl)methyl]indazole-3-carboxamide (PubChem CID 129247222) has the molecular formula C21H19Cl2N5O and a molecular weight of 428.32 g/mol. Its IUPAC name is N-[(1-cyanopyrrolidin-3-yl)methyl]-1-[(2,4-dichlorophenyl)methyl]indazole-3-carboxamide.

Molecular Properties

Compound NameN-[(1-cyanopyrrolidin-3-yl)methyl]-1-[(2,4-dichlorophenyl)methyl]indazole-3-carboxamide
PubChem CID129247222
Molecular FormulaC21H19Cl2N5O
Molecular Weight428.32 g/mol
Exact Mass427.10
IUPAC NameN-[(1-cyanopyrrolidin-3-yl)methyl]-1-[(2,4-dichlorophenyl)methyl]indazole-3-carboxamide
SMILESN#CN1CCC(CNC(=O)c2nn(Cc3ccc(Cl)cc3Cl)c3ccccc23)C1
InChIInChI=1S/C21H19Cl2N5O/c22-16-6-5-15(18(23)9-16)12-28-19-4-2-1-3-17(19)20(26-28)21(29)25-10-14-7-8-27(11-14)13-24/h1-6,9,14H,7-8,10-12H2,(H,25,29)
InChIKeyZMBFMJWKUJHYMF-UHFFFAOYSA-N
XLogP3.92
TPSA73.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.32
LogP ≤ 53.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}

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Related Compounds

1-[(2,4-dichlorophenyl)methyl]indazole-3-carboxamide
CID 11537039
1-[(2,4-dichlorophenyl)methyl]-N-(3,4-difluorophenyl)indazole-3-carboxamide
CID 11704695
2-[1-[(2,4-dichlorophenyl)methyl]indazol-3-yl]prop-2-enoic acid
CID 67610724
[5-[[1-[(2,4-dichlorophenyl)methyl]indazole-3-carbonyl]amino]-3-methylpentyl]-triphenylphosphanium bromide
CID 162305899
1-(2-chloroethyl)-3-cyclohexyl-1-nitrosourea;1-[(2,4-dichlorophenyl)methyl]indazole-3-carboxylic acid
CID 146443639
1-[(2,4-dichlorophenyl)methyl]-N-[(2S,4S)-1-hydroxy-4-methylhexan-2-yl]indazole-3-carboxamide
CID 146222514
1-[1-[(2,4-dichlorophenyl)methyl]indazol-3-yl]nonan-1-one;hydrobromide
CID 160720537
3-[1-[(2,4-dichlorophenyl)methyl]indazol-3-yl]benzohydrazide
CID 162374180
N-[10-(4-amino-2-methylquinolin-1-ium-1-yl)decyl]-1-[(2,4-dichlorophenyl)methyl]indazole-3-carboxamide
CID 163384535
1-[(4-chloro-2-prop-1-ynylphenyl)methyl]indazole-3-carboxylic acid
CID 11666981
1-[(2-chloro-4-prop-1-ynylphenyl)methyl]indazole-3-carboxylic acid
CID 11602268
N-[(1-cyanopyrrolidin-3-yl)methyl]-3-phenyl-1,2-oxazole-5-carboxamide
CID 129246891

Frequently Asked Questions

What is the IUPAC name of N-[(1-cyanopyrrolidin-3-yl)methyl]-1-[(2,4-dichlorophenyl)methyl]indazole-3-carboxamide?
The IUPAC name of N-[(1-cyanopyrrolidin-3-yl)methyl]-1-[(2,4-dichlorophenyl)methyl]indazole-3-carboxamide (CID 129247222) is N-[(1-cyanopyrrolidin-3-yl)methyl]-1-[(2,4-dichlorophenyl)methyl]indazole-3-carboxamide.
What is the SMILES notation for N-[(1-cyanopyrrolidin-3-yl)methyl]-1-[(2,4-dichlorophenyl)methyl]indazole-3-carboxamide?
The canonical SMILES for N-[(1-cyanopyrrolidin-3-yl)methyl]-1-[(2,4-dichlorophenyl)methyl]indazole-3-carboxamide is N#CN1CCC(CNC(=O)c2nn(Cc3ccc(Cl)cc3Cl)c3ccccc23)C1.
What is the InChIKey of N-[(1-cyanopyrrolidin-3-yl)methyl]-1-[(2,4-dichlorophenyl)methyl]indazole-3-carboxamide?
The InChIKey is ZMBFMJWKUJHYMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19Cl2N5O/c22-16-6-5-15(18(23)9-16)12-28-19-4-2-1-3-17(19)20(26-28)21(29)25-10-14-7-8-27(11-14)13-24/h1-6,9,14H,7-8,10-12H2,(H,25,29).
What are the key properties of N-[(1-cyanopyrrolidin-3-yl)methyl]-1-[(2,4-dichlorophenyl)methyl]indazole-3-carboxamide?
N-[(1-cyanopyrrolidin-3-yl)methyl]-1-[(2,4-dichlorophenyl)methyl]indazole-3-carboxamide has a molecular weight of 428.32 g/mol, XLogP of 3.92, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1-cyanopyrrolidin-3-yl)methyl]-1-[(2,4-dichlorophenyl)methyl]indazole-3-carboxamide is sourced from PubChem (CID 129247222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).