2-(4-aminophenyl)-N-[4-(4-bromophenyl)-1,3-dimethylpyrazol-5-yl]acetamide;hydrochloride

C19H20BrClN4O — CID 86813996

IUPAC2-(4-aminophenyl)-N-[4-(4-bromophenyl)-1,3-dimethylpyrazol-5-yl]acetamide;hydrochloride
SMILESCc1nn(C)c(NC(=O)Cc2ccc(N)cc2)c1-c1ccc(Br)cc1.Cl
InChIInChI=1S/C19H19BrN4O.ClH/c1-12-18(14-5-7-15(20)8-6-14)19(24(2)23-12)22-17(25)11-13-3-9-16(21)10-4-13;/h3-10H,11,21H2,1-2H3,(H,22,25);1H
InChIKeySJCCLMCBUSPEKG-UHFFFAOYSA-N
MW435.75 g/mol
LogP4.34
Rot. Bonds4

About 2-(4-aminophenyl)-N-[4-(4-bromophenyl)-1,3-dimethylpyrazol-5-yl]acetamide;hydrochloride

2-(4-aminophenyl)-N-[4-(4-bromophenyl)-1,3-dimethylpyrazol-5-yl]acetamide;hydrochloride (PubChem CID 86813996) has the molecular formula C19H20BrClN4O and a molecular weight of 435.75 g/mol. Its IUPAC name is 2-(4-aminophenyl)-N-[4-(4-bromophenyl)-1,3-dimethylpyrazol-5-yl]acetamide;hydrochloride.

Molecular Properties

Compound Name2-(4-aminophenyl)-N-[4-(4-bromophenyl)-1,3-dimethylpyrazol-5-yl]acetamide;hydrochloride
PubChem CID86813996
Molecular FormulaC19H20BrClN4O
Molecular Weight435.75 g/mol
Exact Mass434.05
IUPAC Name2-(4-aminophenyl)-N-[4-(4-bromophenyl)-1,3-dimethylpyrazol-5-yl]acetamide;hydrochloride
SMILESCc1nn(C)c(NC(=O)Cc2ccc(N)cc2)c1-c1ccc(Br)cc1.Cl
InChIInChI=1S/C19H19BrN4O.ClH/c1-12-18(14-5-7-15(20)8-6-14)19(24(2)23-12)22-17(25)11-13-3-9-16(21)10-4-13;/h3-10H,11,21H2,1-2H3,(H,22,25);1H
InChIKeySJCCLMCBUSPEKG-UHFFFAOYSA-N
XLogP4.34
TPSA72.94 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.75
LogP ≤ 54.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(4-aminophenyl)-N-[4-(4-bromophenyl)-1,3-dimethylpyrazol-5-yl]acetamide;hydrochloride?
The IUPAC name of 2-(4-aminophenyl)-N-[4-(4-bromophenyl)-1,3-dimethylpyrazol-5-yl]acetamide;hydrochloride (CID 86813996) is 2-(4-aminophenyl)-N-[4-(4-bromophenyl)-1,3-dimethylpyrazol-5-yl]acetamide;hydrochloride.
What is the SMILES notation for 2-(4-aminophenyl)-N-[4-(4-bromophenyl)-1,3-dimethylpyrazol-5-yl]acetamide;hydrochloride?
The canonical SMILES for 2-(4-aminophenyl)-N-[4-(4-bromophenyl)-1,3-dimethylpyrazol-5-yl]acetamide;hydrochloride is Cc1nn(C)c(NC(=O)Cc2ccc(N)cc2)c1-c1ccc(Br)cc1.Cl.
What is the InChIKey of 2-(4-aminophenyl)-N-[4-(4-bromophenyl)-1,3-dimethylpyrazol-5-yl]acetamide;hydrochloride?
The InChIKey is SJCCLMCBUSPEKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19BrN4O.ClH/c1-12-18(14-5-7-15(20)8-6-14)19(24(2)23-12)22-17(25)11-13-3-9-16(21)10-4-13;/h3-10H,11,21H2,1-2H3,(H,22,25);1H.
What are the key properties of 2-(4-aminophenyl)-N-[4-(4-bromophenyl)-1,3-dimethylpyrazol-5-yl]acetamide;hydrochloride?
2-(4-aminophenyl)-N-[4-(4-bromophenyl)-1,3-dimethylpyrazol-5-yl]acetamide;hydrochloride has a molecular weight of 435.75 g/mol, XLogP of 4.34, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-aminophenyl)-N-[4-(4-bromophenyl)-1,3-dimethylpyrazol-5-yl]acetamide;hydrochloride is sourced from PubChem (CID 86813996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).