N-[5-(2,2-dichloro-1,3-benzodioxol-4-yl)-1H-pyrazol-3-yl]-4-[(1-methylpiperidin-4-yl)amino]benzamide

C23H23Cl2N5O3 — CID 175009157

IUPACN-[5-(2,2-dichloro-1,3-benzodioxol-4-yl)-1H-pyrazol-3-yl]-4-[(1-methylpiperidin-4-yl)amino]benzamide
SMILESCN1CCC(Nc2ccc(C(=O)Nc3cc(-c4cccc5c4OC(Cl)(Cl)O5)[nH]n3)cc2)CC1
InChIInChI=1S/C23H23Cl2N5O3/c1-30-11-9-16(10-12-30)26-15-7-5-14(6-8-15)22(31)27-20-13-18(28-29-20)17-3-2-4-19-21(17)33-23(24,25)32-19/h2-8,13,16,26H,9-12H2,1H3,(H2,27,28,29,31)
InChIKeyZFASZVIILNQZGS-UHFFFAOYSA-N
MW488.38 g/mol
LogP4.70
Rot. Bonds5

About N-[5-(2,2-dichloro-1,3-benzodioxol-4-yl)-1H-pyrazol-3-yl]-4-[(1-methylpiperidin-4-yl)amino]benzamide

N-[5-(2,2-dichloro-1,3-benzodioxol-4-yl)-1H-pyrazol-3-yl]-4-[(1-methylpiperidin-4-yl)amino]benzamide (PubChem CID 175009157) has the molecular formula C23H23Cl2N5O3 and a molecular weight of 488.38 g/mol. Its IUPAC name is N-[5-(2,2-dichloro-1,3-benzodioxol-4-yl)-1H-pyrazol-3-yl]-4-[(1-methylpiperidin-4-yl)amino]benzamide.

Molecular Properties

Compound NameN-[5-(2,2-dichloro-1,3-benzodioxol-4-yl)-1H-pyrazol-3-yl]-4-[(1-methylpiperidin-4-yl)amino]benzamide
PubChem CID175009157
Molecular FormulaC23H23Cl2N5O3
Molecular Weight488.38 g/mol
Exact Mass487.12
IUPAC NameN-[5-(2,2-dichloro-1,3-benzodioxol-4-yl)-1H-pyrazol-3-yl]-4-[(1-methylpiperidin-4-yl)amino]benzamide
SMILESCN1CCC(Nc2ccc(C(=O)Nc3cc(-c4cccc5c4OC(Cl)(Cl)O5)[nH]n3)cc2)CC1
InChIInChI=1S/C23H23Cl2N5O3/c1-30-11-9-16(10-12-30)26-15-7-5-14(6-8-15)22(31)27-20-13-18(28-29-20)17-3-2-4-19-21(17)33-23(24,25)32-19/h2-8,13,16,26H,9-12H2,1H3,(H2,27,28,29,31)
InChIKeyZFASZVIILNQZGS-UHFFFAOYSA-N
XLogP4.70
TPSA91.51 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.38
LogP ≤ 54.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-[5-(2,3-dihydro-1-benzofuran-5-yl)-1H-pyrazol-3-yl]-4-[(1-methylpiperidin-4-yl)amino]benzamide
CID 155536349
4-[(1-methylpiperidin-4-yl)amino]-N-[5-[3-(thiophen-3-ylmethyl)benzimidazol-5-yl]-1H-pyrazol-3-yl]benzamide
CID 171345520
N-[3-[(1-methylpiperidin-4-yl)amino]phenyl]benzamide;dihydrochloride
CID 161146408
N-(4-methylphenyl)-6-[(1-methylpiperidin-4-yl)amino]pyridine-3-carboxamide
CID 133383281
2,6-dichloro-N-[3-[(1-methylpiperidin-4-yl)amino]phenyl]benzamide;hydrochloride
CID 11338980
4-fluoro-N-[6-[6-[(1-methylpiperidin-4-yl)amino]pyrazin-2-yl]isoquinolin-3-yl]benzamide
CID 138586265
N-[5-[3-(ethylsulfonylamino)phenyl]-1H-pyrazol-3-yl]-4-(4-methylpiperazin-1-yl)benzamide
CID 56680304
1-cyclopropyl-N-[5-(2,3-difluorophenyl)-1H-pyrazol-3-yl]-2-oxo-3H-benzimidazole-5-carboxamide
CID 154851203
N-[5-(cyclopentylamino)-2-pyridinyl]-4-fluorobenzamide
CID 113024447
1-methyl-3-[4-[(1-methylpiperidin-4-yl)amino]phenyl]urea
CID 43744340
N-[5-(2,3-dihydro-1-benzofuran-7-yl)-1H-pyrazol-3-yl]cyclopropanecarboxamide
CID 155961890
phenyl N-[4-[3-[[4-(4-methylpiperazin-1-yl)benzoyl]amino]-1H-pyrazol-5-yl]phenyl]carbamate
CID 70654499

Frequently Asked Questions

What is the IUPAC name of N-[5-(2,2-dichloro-1,3-benzodioxol-4-yl)-1H-pyrazol-3-yl]-4-[(1-methylpiperidin-4-yl)amino]benzamide?
The IUPAC name of N-[5-(2,2-dichloro-1,3-benzodioxol-4-yl)-1H-pyrazol-3-yl]-4-[(1-methylpiperidin-4-yl)amino]benzamide (CID 175009157) is N-[5-(2,2-dichloro-1,3-benzodioxol-4-yl)-1H-pyrazol-3-yl]-4-[(1-methylpiperidin-4-yl)amino]benzamide.
What is the SMILES notation for N-[5-(2,2-dichloro-1,3-benzodioxol-4-yl)-1H-pyrazol-3-yl]-4-[(1-methylpiperidin-4-yl)amino]benzamide?
The canonical SMILES for N-[5-(2,2-dichloro-1,3-benzodioxol-4-yl)-1H-pyrazol-3-yl]-4-[(1-methylpiperidin-4-yl)amino]benzamide is CN1CCC(Nc2ccc(C(=O)Nc3cc(-c4cccc5c4OC(Cl)(Cl)O5)[nH]n3)cc2)CC1.
What is the InChIKey of N-[5-(2,2-dichloro-1,3-benzodioxol-4-yl)-1H-pyrazol-3-yl]-4-[(1-methylpiperidin-4-yl)amino]benzamide?
The InChIKey is ZFASZVIILNQZGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23Cl2N5O3/c1-30-11-9-16(10-12-30)26-15-7-5-14(6-8-15)22(31)27-20-13-18(28-29-20)17-3-2-4-19-21(17)33-23(24,25)32-19/h2-8,13,16,26H,9-12H2,1H3,(H2,27,28,29,31).
What are the key properties of N-[5-(2,2-dichloro-1,3-benzodioxol-4-yl)-1H-pyrazol-3-yl]-4-[(1-methylpiperidin-4-yl)amino]benzamide?
N-[5-(2,2-dichloro-1,3-benzodioxol-4-yl)-1H-pyrazol-3-yl]-4-[(1-methylpiperidin-4-yl)amino]benzamide has a molecular weight of 488.38 g/mol, XLogP of 4.70, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-(2,2-dichloro-1,3-benzodioxol-4-yl)-1H-pyrazol-3-yl]-4-[(1-methylpiperidin-4-yl)amino]benzamide is sourced from PubChem (CID 175009157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).