N-[5-(4-amino-3-chlorophenyl)-1H-pyrazol-3-yl]-4-(4-methylpiperazin-1-yl)benzamide

C21H23ClN6O — CID 70654457

IUPACN-[5-(4-amino-3-chlorophenyl)-1H-pyrazol-3-yl]-4-(4-methylpiperazin-1-yl)benzamide
SMILESCN1CCN(c2ccc(C(=O)Nc3cc(-c4ccc(N)c(Cl)c4)[nH]n3)cc2)CC1
InChIInChI=1S/C21H23ClN6O/c1-27-8-10-28(11-9-27)16-5-2-14(3-6-16)21(29)24-20-13-19(25-26-20)15-4-7-18(23)17(22)12-15/h2-7,12-13H,8-11,23H2,1H3,(H2,24,25,26,29)
InChIKeyHRKOSILOZWVVDF-UHFFFAOYSA-N
MW410.91 g/mol
LogP3.32
Rot. Bonds4

About N-[5-(4-amino-3-chlorophenyl)-1H-pyrazol-3-yl]-4-(4-methylpiperazin-1-yl)benzamide

N-[5-(4-amino-3-chlorophenyl)-1H-pyrazol-3-yl]-4-(4-methylpiperazin-1-yl)benzamide (PubChem CID 70654457) has the molecular formula C21H23ClN6O and a molecular weight of 410.91 g/mol. Its IUPAC name is N-[5-(4-amino-3-chlorophenyl)-1H-pyrazol-3-yl]-4-(4-methylpiperazin-1-yl)benzamide.

Molecular Properties

Compound NameN-[5-(4-amino-3-chlorophenyl)-1H-pyrazol-3-yl]-4-(4-methylpiperazin-1-yl)benzamide
PubChem CID70654457
Molecular FormulaC21H23ClN6O
Molecular Weight410.91 g/mol
Exact Mass410.16
IUPAC NameN-[5-(4-amino-3-chlorophenyl)-1H-pyrazol-3-yl]-4-(4-methylpiperazin-1-yl)benzamide
SMILESCN1CCN(c2ccc(C(=O)Nc3cc(-c4ccc(N)c(Cl)c4)[nH]n3)cc2)CC1
InChIInChI=1S/C21H23ClN6O/c1-27-8-10-28(11-9-27)16-5-2-14(3-6-16)21(29)24-20-13-19(25-26-20)15-4-7-18(23)17(22)12-15/h2-7,12-13H,8-11,23H2,1H3,(H2,24,25,26,29)
InChIKeyHRKOSILOZWVVDF-UHFFFAOYSA-N
XLogP3.32
TPSA90.28 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.91
LogP ≤ 53.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[5-(4-amino-3-chlorophenyl)-1H-pyrazol-3-yl]-4-(4-methylpiperazin-1-yl)benzamide?
The IUPAC name of N-[5-(4-amino-3-chlorophenyl)-1H-pyrazol-3-yl]-4-(4-methylpiperazin-1-yl)benzamide (CID 70654457) is N-[5-(4-amino-3-chlorophenyl)-1H-pyrazol-3-yl]-4-(4-methylpiperazin-1-yl)benzamide.
What is the SMILES notation for N-[5-(4-amino-3-chlorophenyl)-1H-pyrazol-3-yl]-4-(4-methylpiperazin-1-yl)benzamide?
The canonical SMILES for N-[5-(4-amino-3-chlorophenyl)-1H-pyrazol-3-yl]-4-(4-methylpiperazin-1-yl)benzamide is CN1CCN(c2ccc(C(=O)Nc3cc(-c4ccc(N)c(Cl)c4)[nH]n3)cc2)CC1.
What is the InChIKey of N-[5-(4-amino-3-chlorophenyl)-1H-pyrazol-3-yl]-4-(4-methylpiperazin-1-yl)benzamide?
The InChIKey is HRKOSILOZWVVDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23ClN6O/c1-27-8-10-28(11-9-27)16-5-2-14(3-6-16)21(29)24-20-13-19(25-26-20)15-4-7-18(23)17(22)12-15/h2-7,12-13H,8-11,23H2,1H3,(H2,24,25,26,29).
What are the key properties of N-[5-(4-amino-3-chlorophenyl)-1H-pyrazol-3-yl]-4-(4-methylpiperazin-1-yl)benzamide?
N-[5-(4-amino-3-chlorophenyl)-1H-pyrazol-3-yl]-4-(4-methylpiperazin-1-yl)benzamide has a molecular weight of 410.91 g/mol, XLogP of 3.32, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-(4-amino-3-chlorophenyl)-1H-pyrazol-3-yl]-4-(4-methylpiperazin-1-yl)benzamide is sourced from PubChem (CID 70654457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).