N-[4-bromo-5-[[4-(pyridin-4-ylamino)butylamino]methyl]-1H-pyrazol-3-yl]-2-chlorobenzamide

C20H22BrClN6O — CID 59812239

IUPACN-[4-bromo-5-[[4-(pyridin-4-ylamino)butylamino]methyl]-1H-pyrazol-3-yl]-2-chlorobenzamide
SMILESO=C(Nc1n[nH]c(CNCCCCNc2ccncc2)c1Br)c1ccccc1Cl
InChIInChI=1S/C20H22BrClN6O/c21-18-17(13-24-9-3-4-10-25-14-7-11-23-12-8-14)27-28-19(18)26-20(29)15-5-1-2-6-16(15)22/h1-2,5-8,11-12,24H,3-4,9-10,13H2,(H,23,25)(H2,26,27,28,29)
InChIKeyWQNSBWZOALMBMX-UHFFFAOYSA-N
MW477.79 g/mol
LogP4.45
Rot. Bonds10

About N-[4-bromo-5-[[4-(pyridin-4-ylamino)butylamino]methyl]-1H-pyrazol-3-yl]-2-chlorobenzamide

N-[4-bromo-5-[[4-(pyridin-4-ylamino)butylamino]methyl]-1H-pyrazol-3-yl]-2-chlorobenzamide (PubChem CID 59812239) has the molecular formula C20H22BrClN6O and a molecular weight of 477.79 g/mol. Its IUPAC name is N-[4-bromo-5-[[4-(pyridin-4-ylamino)butylamino]methyl]-1H-pyrazol-3-yl]-2-chlorobenzamide.

Molecular Properties

Compound NameN-[4-bromo-5-[[4-(pyridin-4-ylamino)butylamino]methyl]-1H-pyrazol-3-yl]-2-chlorobenzamide
PubChem CID59812239
Molecular FormulaC20H22BrClN6O
Molecular Weight477.79 g/mol
Exact Mass476.07
IUPAC NameN-[4-bromo-5-[[4-(pyridin-4-ylamino)butylamino]methyl]-1H-pyrazol-3-yl]-2-chlorobenzamide
SMILESO=C(Nc1n[nH]c(CNCCCCNc2ccncc2)c1Br)c1ccccc1Cl
InChIInChI=1S/C20H22BrClN6O/c21-18-17(13-24-9-3-4-10-25-14-7-11-23-12-8-14)27-28-19(18)26-20(29)15-5-1-2-6-16(15)22/h1-2,5-8,11-12,24H,3-4,9-10,13H2,(H,23,25)(H2,26,27,28,29)
InChIKeyWQNSBWZOALMBMX-UHFFFAOYSA-N
XLogP4.45
TPSA94.73 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.79
LogP ≤ 54.45
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[4-bromo-5-[[4-(pyridin-4-ylamino)butylamino]methyl]-1H-pyrazol-3-yl]-2-chlorobenzamide?
The IUPAC name of N-[4-bromo-5-[[4-(pyridin-4-ylamino)butylamino]methyl]-1H-pyrazol-3-yl]-2-chlorobenzamide (CID 59812239) is N-[4-bromo-5-[[4-(pyridin-4-ylamino)butylamino]methyl]-1H-pyrazol-3-yl]-2-chlorobenzamide.
What is the SMILES notation for N-[4-bromo-5-[[4-(pyridin-4-ylamino)butylamino]methyl]-1H-pyrazol-3-yl]-2-chlorobenzamide?
The canonical SMILES for N-[4-bromo-5-[[4-(pyridin-4-ylamino)butylamino]methyl]-1H-pyrazol-3-yl]-2-chlorobenzamide is O=C(Nc1n[nH]c(CNCCCCNc2ccncc2)c1Br)c1ccccc1Cl.
What is the InChIKey of N-[4-bromo-5-[[4-(pyridin-4-ylamino)butylamino]methyl]-1H-pyrazol-3-yl]-2-chlorobenzamide?
The InChIKey is WQNSBWZOALMBMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22BrClN6O/c21-18-17(13-24-9-3-4-10-25-14-7-11-23-12-8-14)27-28-19(18)26-20(29)15-5-1-2-6-16(15)22/h1-2,5-8,11-12,24H,3-4,9-10,13H2,(H,23,25)(H2,26,27,28,29).
What are the key properties of N-[4-bromo-5-[[4-(pyridin-4-ylamino)butylamino]methyl]-1H-pyrazol-3-yl]-2-chlorobenzamide?
N-[4-bromo-5-[[4-(pyridin-4-ylamino)butylamino]methyl]-1H-pyrazol-3-yl]-2-chlorobenzamide has a molecular weight of 477.79 g/mol, XLogP of 4.45, 10 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-bromo-5-[[4-(pyridin-4-ylamino)butylamino]methyl]-1H-pyrazol-3-yl]-2-chlorobenzamide is sourced from PubChem (CID 59812239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).