4-(3-chloropropanoylamino)-N-[4-(4-methylpiperazin-1-yl)phenyl]-1H-indazole-3-carboxamide

C22H25ClN6O2 — CID 175374580

IUPAC4-(3-chloropropanoylamino)-N-[4-(4-methylpiperazin-1-yl)phenyl]-1H-indazole-3-carboxamide
SMILESCN1CCN(c2ccc(NC(=O)c3n[nH]c4cccc(NC(=O)CCCl)c34)cc2)CC1
InChIInChI=1S/C22H25ClN6O2/c1-28-11-13-29(14-12-28)16-7-5-15(6-8-16)24-22(31)21-20-17(25-19(30)9-10-23)3-2-4-18(20)26-27-21/h2-8H,9-14H2,1H3,(H,24,31)(H,25,30)(H,26,27)
InChIKeyPGJPIZVPBGKKIM-UHFFFAOYSA-N
MW440.94 g/mol
LogP3.13
Rot. Bonds6

About 4-(3-chloropropanoylamino)-N-[4-(4-methylpiperazin-1-yl)phenyl]-1H-indazole-3-carboxamide

4-(3-chloropropanoylamino)-N-[4-(4-methylpiperazin-1-yl)phenyl]-1H-indazole-3-carboxamide (PubChem CID 175374580) has the molecular formula C22H25ClN6O2 and a molecular weight of 440.94 g/mol. Its IUPAC name is 4-(3-chloropropanoylamino)-N-[4-(4-methylpiperazin-1-yl)phenyl]-1H-indazole-3-carboxamide.

Molecular Properties

Compound Name4-(3-chloropropanoylamino)-N-[4-(4-methylpiperazin-1-yl)phenyl]-1H-indazole-3-carboxamide
PubChem CID175374580
Molecular FormulaC22H25ClN6O2
Molecular Weight440.94 g/mol
Exact Mass440.17
IUPAC Name4-(3-chloropropanoylamino)-N-[4-(4-methylpiperazin-1-yl)phenyl]-1H-indazole-3-carboxamide
SMILESCN1CCN(c2ccc(NC(=O)c3n[nH]c4cccc(NC(=O)CCCl)c34)cc2)CC1
InChIInChI=1S/C22H25ClN6O2/c1-28-11-13-29(14-12-28)16-7-5-15(6-8-16)24-22(31)21-20-17(25-19(30)9-10-23)3-2-4-18(20)26-27-21/h2-8H,9-14H2,1H3,(H,24,31)(H,25,30)(H,26,27)
InChIKeyPGJPIZVPBGKKIM-UHFFFAOYSA-N
XLogP3.13
TPSA93.36 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.94
LogP ≤ 53.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

N-[4-(4-methylpiperazin-1-yl)phenyl]-4-(prop-2-enoylamino)-1H-indazole-3-carboxamide
CID 175258855
N-(4-morpholin-4-ylphenyl)-4-(prop-2-enoylamino)-1H-indazole-3-carboxamide
CID 175258896
3-chloro-N-(4-pyrrolidin-1-ylphenyl)propanamide
CID 43701399
N-(2-chlorophenyl)-3-[4-(4-methylpiperazin-1-yl)anilino]propanamide
CID 109037833
5-(ethenylsulfonylamino)-N-[4-(4-methylpiperazin-1-yl)phenyl]-1H-indazole-3-carboxamide
CID 175258867
N'-(2-fluorophenyl)-N-[4-(4-methylpiperazin-1-yl)phenyl]propanediamide
CID 108954773
2-anilino-N-[4-(4-methylpiperazin-1-yl)phenyl]benzamide
CID 155987750
N-[4-(4-methylpiperazin-1-yl)phenyl]-9H-pyrido[3,4-b]indole-1-carboxamide
CID 172718111
2-hydroxy-N-[4-(4-methylpiperazin-1-yl)phenyl]acetamide
CID 83768240
4-bromo-1-ethyl-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrazole-3-carboxamide
CID 35535212
4-amino-N-[4-(4-methylpiperazin-1-yl)phenyl]butanamide
CID 22692234
methyl 2-[[3-[4-(4-methylpiperazin-1-yl)anilino]-3-oxopropyl]amino]benzoate
CID 109041344

Frequently Asked Questions

What is the IUPAC name of 4-(3-chloropropanoylamino)-N-[4-(4-methylpiperazin-1-yl)phenyl]-1H-indazole-3-carboxamide?
The IUPAC name of 4-(3-chloropropanoylamino)-N-[4-(4-methylpiperazin-1-yl)phenyl]-1H-indazole-3-carboxamide (CID 175374580) is 4-(3-chloropropanoylamino)-N-[4-(4-methylpiperazin-1-yl)phenyl]-1H-indazole-3-carboxamide.
What is the SMILES notation for 4-(3-chloropropanoylamino)-N-[4-(4-methylpiperazin-1-yl)phenyl]-1H-indazole-3-carboxamide?
The canonical SMILES for 4-(3-chloropropanoylamino)-N-[4-(4-methylpiperazin-1-yl)phenyl]-1H-indazole-3-carboxamide is CN1CCN(c2ccc(NC(=O)c3n[nH]c4cccc(NC(=O)CCCl)c34)cc2)CC1.
What is the InChIKey of 4-(3-chloropropanoylamino)-N-[4-(4-methylpiperazin-1-yl)phenyl]-1H-indazole-3-carboxamide?
The InChIKey is PGJPIZVPBGKKIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25ClN6O2/c1-28-11-13-29(14-12-28)16-7-5-15(6-8-16)24-22(31)21-20-17(25-19(30)9-10-23)3-2-4-18(20)26-27-21/h2-8H,9-14H2,1H3,(H,24,31)(H,25,30)(H,26,27).
What are the key properties of 4-(3-chloropropanoylamino)-N-[4-(4-methylpiperazin-1-yl)phenyl]-1H-indazole-3-carboxamide?
4-(3-chloropropanoylamino)-N-[4-(4-methylpiperazin-1-yl)phenyl]-1H-indazole-3-carboxamide has a molecular weight of 440.94 g/mol, XLogP of 3.13, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-chloropropanoylamino)-N-[4-(4-methylpiperazin-1-yl)phenyl]-1H-indazole-3-carboxamide is sourced from PubChem (CID 175374580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).