4-bromo-1-ethyl-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrazole-3-carboxamide

C17H22BrN5O — CID 35535212

IUPAC4-bromo-1-ethyl-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrazole-3-carboxamide
SMILESCCn1cc(Br)c(C(=O)Nc2ccc(N3CCN(C)CC3)cc2)n1
InChIInChI=1S/C17H22BrN5O/c1-3-23-12-15(18)16(20-23)17(24)19-13-4-6-14(7-5-13)22-10-8-21(2)9-11-22/h4-7,12H,3,8-11H2,1-2H3,(H,19,24)
InChIKeySLHMVBJHBYSAAV-UHFFFAOYSA-N
MW392.30 g/mol
LogP2.67
Rot. Bonds4

About 4-bromo-1-ethyl-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrazole-3-carboxamide

4-bromo-1-ethyl-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrazole-3-carboxamide (PubChem CID 35535212) has the molecular formula C17H22BrN5O and a molecular weight of 392.30 g/mol. Its IUPAC name is 4-bromo-1-ethyl-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrazole-3-carboxamide.

Molecular Properties

Compound Name4-bromo-1-ethyl-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrazole-3-carboxamide
PubChem CID35535212
Molecular FormulaC17H22BrN5O
Molecular Weight392.30 g/mol
Exact Mass391.10
IUPAC Name4-bromo-1-ethyl-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrazole-3-carboxamide
SMILESCCn1cc(Br)c(C(=O)Nc2ccc(N3CCN(C)CC3)cc2)n1
InChIInChI=1S/C17H22BrN5O/c1-3-23-12-15(18)16(20-23)17(24)19-13-4-6-14(7-5-13)22-10-8-21(2)9-11-22/h4-7,12H,3,8-11H2,1-2H3,(H,19,24)
InChIKeySLHMVBJHBYSAAV-UHFFFAOYSA-N
XLogP2.67
TPSA53.40 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.30
LogP ≤ 52.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

4-bromo-1-ethyl-N-(4-methoxyphenyl)pyrazole-3-carboxamide
CID 973635
4-bromo-1-ethyl-N-[4-[(1-methylpyrazole-3-carbonyl)amino]phenyl]pyrazole-3-carboxamide
CID 19267490
4-bromo-1-ethyl-N-(4-sulfamoylphenyl)pyrazole-3-carboxamide
CID 35324833
2,5-dimethyl-N-[4-(4-methylpiperazin-1-yl)phenyl]-1,3-thiazole-4-carboxamide
CID 110862459
2-hydroxy-N-[4-(4-methylpiperazin-1-yl)phenyl]acetamide
CID 83768240
4-bromo-1-ethyl-N-[(4-methoxyphenyl)carbamothioyl]pyrazole-3-carboxamide
CID 3435911
N-[4-(4-methylpiperazin-1-yl)phenyl]pyridine-4-carboxamide;hydrochloride
CID 110756617
3,5-dibromo-2-iodo-N-[4-(4-methylpiperazin-1-yl)phenyl]benzamide
CID 4508199
4-bromo-1-ethyl-N-[1-[(4-methylphenyl)methyl]pyrazol-4-yl]pyrazole-3-carboxamide
CID 19401719
1-benzyl-N-[4-(4-methylpiperazin-1-yl)phenyl]triazole-4-carboxamide
CID 31868782
1-methyl-N-[4-(4-methylpiperazin-1-yl)phenyl]-6-oxopyridine-3-carboxamide
CID 110693106
3-bromo-N-(4-pyrrolidin-1-ylphenyl)pyridine-2-carboxamide
CID 107518403

Frequently Asked Questions

What is the IUPAC name of 4-bromo-1-ethyl-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrazole-3-carboxamide?
The IUPAC name of 4-bromo-1-ethyl-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrazole-3-carboxamide (CID 35535212) is 4-bromo-1-ethyl-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrazole-3-carboxamide.
What is the SMILES notation for 4-bromo-1-ethyl-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrazole-3-carboxamide?
The canonical SMILES for 4-bromo-1-ethyl-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrazole-3-carboxamide is CCn1cc(Br)c(C(=O)Nc2ccc(N3CCN(C)CC3)cc2)n1.
What is the InChIKey of 4-bromo-1-ethyl-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrazole-3-carboxamide?
The InChIKey is SLHMVBJHBYSAAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22BrN5O/c1-3-23-12-15(18)16(20-23)17(24)19-13-4-6-14(7-5-13)22-10-8-21(2)9-11-22/h4-7,12H,3,8-11H2,1-2H3,(H,19,24).
What are the key properties of 4-bromo-1-ethyl-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrazole-3-carboxamide?
4-bromo-1-ethyl-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrazole-3-carboxamide has a molecular weight of 392.30 g/mol, XLogP of 2.67, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-1-ethyl-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrazole-3-carboxamide is sourced from PubChem (CID 35535212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).