butyl 5-(2-chloro-5-cyanophenyl)-3-(methylamino)indazole-1-carboxylate

C20H19ClN4O2 — CID 170249186

IUPACbutyl 5-(2-chloro-5-cyanophenyl)-3-(methylamino)indazole-1-carboxylate
SMILESCCCCOC(=O)n1nc(NC)c2cc(-c3cc(C#N)ccc3Cl)ccc21
InChIInChI=1S/C20H19ClN4O2/c1-3-4-9-27-20(26)25-18-8-6-14(11-16(18)19(23-2)24-25)15-10-13(12-22)5-7-17(15)21/h5-8,10-11H,3-4,9H2,1-2H3,(H,23,24)
InChIKeyHAGZWGBGUNIBLW-UHFFFAOYSA-N
MW382.85 g/mol
LogP5.05
Rot. Bonds5

About butyl 5-(2-chloro-5-cyanophenyl)-3-(methylamino)indazole-1-carboxylate

butyl 5-(2-chloro-5-cyanophenyl)-3-(methylamino)indazole-1-carboxylate (PubChem CID 170249186) has the molecular formula C20H19ClN4O2 and a molecular weight of 382.85 g/mol. Its IUPAC name is butyl 5-(2-chloro-5-cyanophenyl)-3-(methylamino)indazole-1-carboxylate.

Molecular Properties

Compound Namebutyl 5-(2-chloro-5-cyanophenyl)-3-(methylamino)indazole-1-carboxylate
PubChem CID170249186
Molecular FormulaC20H19ClN4O2
Molecular Weight382.85 g/mol
Exact Mass382.12
IUPAC Namebutyl 5-(2-chloro-5-cyanophenyl)-3-(methylamino)indazole-1-carboxylate
SMILESCCCCOC(=O)n1nc(NC)c2cc(-c3cc(C#N)ccc3Cl)ccc21
InChIInChI=1S/C20H19ClN4O2/c1-3-4-9-27-20(26)25-18-8-6-14(11-16(18)19(23-2)24-25)15-10-13(12-22)5-7-17(15)21/h5-8,10-11H,3-4,9H2,1-2H3,(H,23,24)
InChIKeyHAGZWGBGUNIBLW-UHFFFAOYSA-N
XLogP5.05
TPSA79.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500382.85
LogP ≤ 55.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

hexyl 5-(2-chloro-5-cyanophenyl)-3-(piperidine-3-carbonylamino)indazole-1-carboxylate
CID 169207929
cyclopropylmethyl 5-(2-chloro-5-cyanophenyl)-3-[[(3R)-piperidine-3-carbonyl]amino]indazole-1-carboxylate
CID 169207898
propan-2-yl 5-(2-chloro-5-cyanophenyl)-3-[[(3R)-6,6-dimethylpiperidine-3-carbonyl]amino]indazole-1-carboxylate;hydrochloride
CID 169208400
cyclopentyl 5-(2-chloro-5-cyanophenyl)-3-[[(3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carbonyl]amino]indazole-1-carboxylate
CID 169207861
butyl 3-(3,4-dichlorophenyl)-6-oxopyridazine-1-carboxylate
CID 12881652
butyl 1-(2-chloro-5-cyanophenyl)cyclopentane-1-carboxylate
CID 134365512
4-chloro-3-(4-methoxyphenyl)benzonitrile
CID 172914949
3-(3-amino-1-tritylindazol-5-yl)-4-chlorobenzonitrile
CID 169208282
(3R)-3-[[5-(2-chloro-5-cyanophenyl)-1-tritylindazol-3-yl]carbamoyl]-2-(2,2-dimethylpropanoyloxymethyl)piperidine-1-carboxylic acid
CID 170169956
9-[4-(4-cyanophenyl)phenoxy]nonyl 2,5-dichlorobenzoate
CID 100962222
N-[5-(2-chloro-5-cyanophenyl)-1H-indazol-3-yl]-3-(methylamino)cyclobutane-1-carboxamide;hydrochloride
CID 169208450
4-chloro-3-(3,4-dimethylphenyl)benzonitrile
CID 172914941

Frequently Asked Questions

What is the IUPAC name of butyl 5-(2-chloro-5-cyanophenyl)-3-(methylamino)indazole-1-carboxylate?
The IUPAC name of butyl 5-(2-chloro-5-cyanophenyl)-3-(methylamino)indazole-1-carboxylate (CID 170249186) is butyl 5-(2-chloro-5-cyanophenyl)-3-(methylamino)indazole-1-carboxylate.
What is the SMILES notation for butyl 5-(2-chloro-5-cyanophenyl)-3-(methylamino)indazole-1-carboxylate?
The canonical SMILES for butyl 5-(2-chloro-5-cyanophenyl)-3-(methylamino)indazole-1-carboxylate is CCCCOC(=O)n1nc(NC)c2cc(-c3cc(C#N)ccc3Cl)ccc21.
What is the InChIKey of butyl 5-(2-chloro-5-cyanophenyl)-3-(methylamino)indazole-1-carboxylate?
The InChIKey is HAGZWGBGUNIBLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19ClN4O2/c1-3-4-9-27-20(26)25-18-8-6-14(11-16(18)19(23-2)24-25)15-10-13(12-22)5-7-17(15)21/h5-8,10-11H,3-4,9H2,1-2H3,(H,23,24).
What are the key properties of butyl 5-(2-chloro-5-cyanophenyl)-3-(methylamino)indazole-1-carboxylate?
butyl 5-(2-chloro-5-cyanophenyl)-3-(methylamino)indazole-1-carboxylate has a molecular weight of 382.85 g/mol, XLogP of 5.05, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 5-(2-chloro-5-cyanophenyl)-3-(methylamino)indazole-1-carboxylate is sourced from PubChem (CID 170249186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).