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

C22H25ClN6O — CID 70654897

IUPACN-[5-(4-amino-3-chloro-5-methylphenyl)-1H-pyrazol-3-yl]-4-(4-methylpiperazin-1-yl)benzamide
SMILESCc1cc(-c2cc(NC(=O)c3ccc(N4CCN(C)CC4)cc3)n[nH]2)cc(Cl)c1N
InChIInChI=1S/C22H25ClN6O/c1-14-11-16(12-18(23)21(14)24)19-13-20(27-26-19)25-22(30)15-3-5-17(6-4-15)29-9-7-28(2)8-10-29/h3-6,11-13H,7-10,24H2,1-2H3,(H2,25,26,27,30)
InChIKeyNNCDNKQLOABPJA-UHFFFAOYSA-N
MW424.94 g/mol
LogP3.62
Rot. Bonds4

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

N-[5-(4-amino-3-chloro-5-methylphenyl)-1H-pyrazol-3-yl]-4-(4-methylpiperazin-1-yl)benzamide (PubChem CID 70654897) has the molecular formula C22H25ClN6O and a molecular weight of 424.94 g/mol. Its IUPAC name is N-[5-(4-amino-3-chloro-5-methylphenyl)-1H-pyrazol-3-yl]-4-(4-methylpiperazin-1-yl)benzamide.

Molecular Properties

Compound NameN-[5-(4-amino-3-chloro-5-methylphenyl)-1H-pyrazol-3-yl]-4-(4-methylpiperazin-1-yl)benzamide
PubChem CID70654897
Molecular FormulaC22H25ClN6O
Molecular Weight424.94 g/mol
Exact Mass424.18
IUPAC NameN-[5-(4-amino-3-chloro-5-methylphenyl)-1H-pyrazol-3-yl]-4-(4-methylpiperazin-1-yl)benzamide
SMILESCc1cc(-c2cc(NC(=O)c3ccc(N4CCN(C)CC4)cc3)n[nH]2)cc(Cl)c1N
InChIInChI=1S/C22H25ClN6O/c1-14-11-16(12-18(23)21(14)24)19-13-20(27-26-19)25-22(30)15-3-5-17(6-4-15)29-9-7-28(2)8-10-29/h3-6,11-13H,7-10,24H2,1-2H3,(H2,25,26,27,30)
InChIKeyNNCDNKQLOABPJA-UHFFFAOYSA-N
XLogP3.62
TPSA90.28 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.94
LogP ≤ 53.62
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-chloro-5-methylphenyl)-1H-pyrazol-3-yl]-4-(4-methylpiperazin-1-yl)benzamide?
The IUPAC name of N-[5-(4-amino-3-chloro-5-methylphenyl)-1H-pyrazol-3-yl]-4-(4-methylpiperazin-1-yl)benzamide (CID 70654897) is N-[5-(4-amino-3-chloro-5-methylphenyl)-1H-pyrazol-3-yl]-4-(4-methylpiperazin-1-yl)benzamide.
What is the SMILES notation for N-[5-(4-amino-3-chloro-5-methylphenyl)-1H-pyrazol-3-yl]-4-(4-methylpiperazin-1-yl)benzamide?
The canonical SMILES for N-[5-(4-amino-3-chloro-5-methylphenyl)-1H-pyrazol-3-yl]-4-(4-methylpiperazin-1-yl)benzamide is Cc1cc(-c2cc(NC(=O)c3ccc(N4CCN(C)CC4)cc3)n[nH]2)cc(Cl)c1N.
What is the InChIKey of N-[5-(4-amino-3-chloro-5-methylphenyl)-1H-pyrazol-3-yl]-4-(4-methylpiperazin-1-yl)benzamide?
The InChIKey is NNCDNKQLOABPJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25ClN6O/c1-14-11-16(12-18(23)21(14)24)19-13-20(27-26-19)25-22(30)15-3-5-17(6-4-15)29-9-7-28(2)8-10-29/h3-6,11-13H,7-10,24H2,1-2H3,(H2,25,26,27,30).
What are the key properties of N-[5-(4-amino-3-chloro-5-methylphenyl)-1H-pyrazol-3-yl]-4-(4-methylpiperazin-1-yl)benzamide?
N-[5-(4-amino-3-chloro-5-methylphenyl)-1H-pyrazol-3-yl]-4-(4-methylpiperazin-1-yl)benzamide has a molecular weight of 424.94 g/mol, XLogP of 3.62, 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-chloro-5-methylphenyl)-1H-pyrazol-3-yl]-4-(4-methylpiperazin-1-yl)benzamide is sourced from PubChem (CID 70654897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).