4-(4-bromo-1-methylpyrazol-5-yl)-N-[(3S,4S)-4-(4-chlorophenyl)piperidin-3-yl]benzamide

C22H22BrClN4O — CID 126504261

IUPAC4-(4-bromo-1-methylpyrazol-5-yl)-N-[(3S,4S)-4-(4-chlorophenyl)piperidin-3-yl]benzamide
SMILESCn1ncc(Br)c1-c1ccc(C(=O)N[C@@H]2CNCC[C@H]2c2ccc(Cl)cc2)cc1
InChIInChI=1S/C22H22BrClN4O/c1-28-21(19(23)12-26-28)15-2-4-16(5-3-15)22(29)27-20-13-25-11-10-18(20)14-6-8-17(24)9-7-14/h2-9,12,18,20,25H,10-11,13H2,1H3,(H,27,29)/t18-,20+/m0/s1
InChIKeyPOANRNRETKIAGS-AZUAARDMSA-N
MW473.80 g/mol
LogP4.38
Rot. Bonds4

About 4-(4-bromo-1-methylpyrazol-5-yl)-N-[(3S,4S)-4-(4-chlorophenyl)piperidin-3-yl]benzamide

4-(4-bromo-1-methylpyrazol-5-yl)-N-[(3S,4S)-4-(4-chlorophenyl)piperidin-3-yl]benzamide (PubChem CID 126504261) has the molecular formula C22H22BrClN4O and a molecular weight of 473.80 g/mol. Its IUPAC name is 4-(4-bromo-1-methylpyrazol-5-yl)-N-[(3S,4S)-4-(4-chlorophenyl)piperidin-3-yl]benzamide.

Molecular Properties

Compound Name4-(4-bromo-1-methylpyrazol-5-yl)-N-[(3S,4S)-4-(4-chlorophenyl)piperidin-3-yl]benzamide
PubChem CID126504261
Molecular FormulaC22H22BrClN4O
Molecular Weight473.80 g/mol
Exact Mass472.07
IUPAC Name4-(4-bromo-1-methylpyrazol-5-yl)-N-[(3S,4S)-4-(4-chlorophenyl)piperidin-3-yl]benzamide
SMILESCn1ncc(Br)c1-c1ccc(C(=O)N[C@@H]2CNCC[C@H]2c2ccc(Cl)cc2)cc1
InChIInChI=1S/C22H22BrClN4O/c1-28-21(19(23)12-26-28)15-2-4-16(5-3-15)22(29)27-20-13-25-11-10-18(20)14-6-8-17(24)9-7-14/h2-9,12,18,20,25H,10-11,13H2,1H3,(H,27,29)/t18-,20+/m0/s1
InChIKeyPOANRNRETKIAGS-AZUAARDMSA-N
XLogP4.38
TPSA58.95 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.80
LogP ≤ 54.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 4-(4-bromo-1-methylpyrazol-5-yl)-N-[(3S,4S)-4-(4-chlorophenyl)piperidin-3-yl]benzamide with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-(4-bromo-1-methylpyrazol-5-yl)-N-[(3S,4S)-4-(4-chlorophenyl)piperidin-3-yl]benzamide?
The IUPAC name of 4-(4-bromo-1-methylpyrazol-5-yl)-N-[(3S,4S)-4-(4-chlorophenyl)piperidin-3-yl]benzamide (CID 126504261) is 4-(4-bromo-1-methylpyrazol-5-yl)-N-[(3S,4S)-4-(4-chlorophenyl)piperidin-3-yl]benzamide.
What is the SMILES notation for 4-(4-bromo-1-methylpyrazol-5-yl)-N-[(3S,4S)-4-(4-chlorophenyl)piperidin-3-yl]benzamide?
The canonical SMILES for 4-(4-bromo-1-methylpyrazol-5-yl)-N-[(3S,4S)-4-(4-chlorophenyl)piperidin-3-yl]benzamide is Cn1ncc(Br)c1-c1ccc(C(=O)N[C@@H]2CNCC[C@H]2c2ccc(Cl)cc2)cc1.
What is the InChIKey of 4-(4-bromo-1-methylpyrazol-5-yl)-N-[(3S,4S)-4-(4-chlorophenyl)piperidin-3-yl]benzamide?
The InChIKey is POANRNRETKIAGS-AZUAARDMSA-N. The full InChI is InChI=1S/C22H22BrClN4O/c1-28-21(19(23)12-26-28)15-2-4-16(5-3-15)22(29)27-20-13-25-11-10-18(20)14-6-8-17(24)9-7-14/h2-9,12,18,20,25H,10-11,13H2,1H3,(H,27,29)/t18-,20+/m0/s1.
What are the key properties of 4-(4-bromo-1-methylpyrazol-5-yl)-N-[(3S,4S)-4-(4-chlorophenyl)piperidin-3-yl]benzamide?
4-(4-bromo-1-methylpyrazol-5-yl)-N-[(3S,4S)-4-(4-chlorophenyl)piperidin-3-yl]benzamide has a molecular weight of 473.80 g/mol, XLogP of 4.38, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-bromo-1-methylpyrazol-5-yl)-N-[(3S,4S)-4-(4-chlorophenyl)piperidin-3-yl]benzamide is sourced from PubChem (CID 126504261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).