4-bromo-N-[4-(N-methylanilino)butyl]-5-propan-2-yl-1H-pyrazole-3-carboxamide

C18H25BrN4O — CID 56567094

IUPAC4-bromo-N-[4-(N-methylanilino)butyl]-5-propan-2-yl-1H-pyrazole-3-carboxamide
SMILESCC(C)c1[nH]nc(C(=O)NCCCCN(C)c2ccccc2)c1Br
InChIInChI=1S/C18H25BrN4O/c1-13(2)16-15(19)17(22-21-16)18(24)20-11-7-8-12-23(3)14-9-5-4-6-10-14/h4-6,9-10,13H,7-8,11-12H2,1-3H3,(H,20,24)(H,21,22)
InChIKeyPVUSRZRLVWIJAL-UHFFFAOYSA-N
MW393.33 g/mol
LogP3.94
Rot. Bonds8

About 4-bromo-N-[4-(N-methylanilino)butyl]-5-propan-2-yl-1H-pyrazole-3-carboxamide

4-bromo-N-[4-(N-methylanilino)butyl]-5-propan-2-yl-1H-pyrazole-3-carboxamide (PubChem CID 56567094) has the molecular formula C18H25BrN4O and a molecular weight of 393.33 g/mol. Its IUPAC name is 4-bromo-N-[4-(N-methylanilino)butyl]-5-propan-2-yl-1H-pyrazole-3-carboxamide.

Molecular Properties

Compound Name4-bromo-N-[4-(N-methylanilino)butyl]-5-propan-2-yl-1H-pyrazole-3-carboxamide
PubChem CID56567094
Molecular FormulaC18H25BrN4O
Molecular Weight393.33 g/mol
Exact Mass392.12
IUPAC Name4-bromo-N-[4-(N-methylanilino)butyl]-5-propan-2-yl-1H-pyrazole-3-carboxamide
SMILESCC(C)c1[nH]nc(C(=O)NCCCCN(C)c2ccccc2)c1Br
InChIInChI=1S/C18H25BrN4O/c1-13(2)16-15(19)17(22-21-16)18(24)20-11-7-8-12-23(3)14-9-5-4-6-10-14/h4-6,9-10,13H,7-8,11-12H2,1-3H3,(H,20,24)(H,21,22)
InChIKeyPVUSRZRLVWIJAL-UHFFFAOYSA-N
XLogP3.94
TPSA61.02 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.33
LogP ≤ 53.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 4-bromo-N-[4-(N-methylanilino)butyl]-5-propan-2-yl-1H-pyrazole-3-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-bromo-N-[3-[cyclohexyl(methyl)amino]propyl]-5-propan-2-yl-1H-pyrazole-3-carboxamide
CID 56564397
4-bromo-N-[2-[(2-chlorobenzoyl)amino]ethyl]-5-propan-2-yl-1H-pyrazole-3-carboxamide
CID 56563429
4-bromo-N-[3-[(3-hydroxybenzoyl)amino]propyl]-5-propan-2-yl-1H-pyrazole-3-carboxamide
CID 56564965
4-bromo-N-[3-(4-fluorophenoxy)propyl]-5-propan-2-yl-1H-pyrazole-3-carboxamide
CID 56564910
N-[3-(N-methylanilino)propyl]benzamide
CID 18110891
4-bromo-N-[2-(2-chlorophenyl)-2-(dimethylamino)ethyl]-5-propan-2-yl-1H-pyrazole-3-carboxamide
CID 56564381
4-bromo-N-[3-(N-methylanilino)propyl]benzamide
CID 8802898
N-(3-aminobutyl)-4-bromo-5-propan-2-yl-1H-pyrazole-3-carboxamide;hydrochloride
CID 119497916
4-amino-5-methyl-N-[2-(N-methylanilino)ethyl]-1H-pyrazole-3-carboxamide
CID 62080891
4-bromo-N-[2-(2-phenyl-1,3-oxazol-4-yl)ethyl]-5-propan-2-yl-1H-pyrazole-3-carboxamide
CID 56564869
N-[3-(N-methylanilino)propyl]pyridine-2-carboxamide
CID 31316694
3-bromo-N-[3-(N-methylanilino)propyl]benzamide
CID 8802899

Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-[4-(N-methylanilino)butyl]-5-propan-2-yl-1H-pyrazole-3-carboxamide?
The IUPAC name of 4-bromo-N-[4-(N-methylanilino)butyl]-5-propan-2-yl-1H-pyrazole-3-carboxamide (CID 56567094) is 4-bromo-N-[4-(N-methylanilino)butyl]-5-propan-2-yl-1H-pyrazole-3-carboxamide.
What is the SMILES notation for 4-bromo-N-[4-(N-methylanilino)butyl]-5-propan-2-yl-1H-pyrazole-3-carboxamide?
The canonical SMILES for 4-bromo-N-[4-(N-methylanilino)butyl]-5-propan-2-yl-1H-pyrazole-3-carboxamide is CC(C)c1[nH]nc(C(=O)NCCCCN(C)c2ccccc2)c1Br.
What is the InChIKey of 4-bromo-N-[4-(N-methylanilino)butyl]-5-propan-2-yl-1H-pyrazole-3-carboxamide?
The InChIKey is PVUSRZRLVWIJAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25BrN4O/c1-13(2)16-15(19)17(22-21-16)18(24)20-11-7-8-12-23(3)14-9-5-4-6-10-14/h4-6,9-10,13H,7-8,11-12H2,1-3H3,(H,20,24)(H,21,22).
What are the key properties of 4-bromo-N-[4-(N-methylanilino)butyl]-5-propan-2-yl-1H-pyrazole-3-carboxamide?
4-bromo-N-[4-(N-methylanilino)butyl]-5-propan-2-yl-1H-pyrazole-3-carboxamide has a molecular weight of 393.33 g/mol, XLogP of 3.94, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-[4-(N-methylanilino)butyl]-5-propan-2-yl-1H-pyrazole-3-carboxamide is sourced from PubChem (CID 56567094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).