N-[(E)-(4-bromo-3-phenyl-1,3-thiazol-2-ylidene)amino]-4-cyano-1,5-diphenylpyrazole-3-carboxamide

C26H17BrN6OS — CID 46927959

IUPACN-[(E)-(4-bromo-3-phenyl-1,3-thiazol-2-ylidene)amino]-4-cyano-1,5-diphenylpyrazole-3-carboxamide
SMILESN#Cc1c(C(=O)N/N=c2/scc(Br)n2-c2ccccc2)nn(-c2ccccc2)c1-c1ccccc1
InChIInChI=1S/C26H17BrN6OS/c27-22-17-35-26(32(22)19-12-6-2-7-13-19)30-29-25(34)23-21(16-28)24(18-10-4-1-5-11-18)33(31-23)20-14-8-3-9-15-20/h1-15,17H,(H,29,34)/b30-26+
InChIKeyNUPCDCRFAVWOAX-URGPHPNLSA-N
MW541.43 g/mol
LogP5.27
Rot. Bonds5

About N-[(E)-(4-bromo-3-phenyl-1,3-thiazol-2-ylidene)amino]-4-cyano-1,5-diphenylpyrazole-3-carboxamide

N-[(E)-(4-bromo-3-phenyl-1,3-thiazol-2-ylidene)amino]-4-cyano-1,5-diphenylpyrazole-3-carboxamide (PubChem CID 46927959) has the molecular formula C26H17BrN6OS and a molecular weight of 541.43 g/mol. Its IUPAC name is N-[(E)-(4-bromo-3-phenyl-1,3-thiazol-2-ylidene)amino]-4-cyano-1,5-diphenylpyrazole-3-carboxamide.

Molecular Properties

Compound NameN-[(E)-(4-bromo-3-phenyl-1,3-thiazol-2-ylidene)amino]-4-cyano-1,5-diphenylpyrazole-3-carboxamide
PubChem CID46927959
Molecular FormulaC26H17BrN6OS
Molecular Weight541.43 g/mol
Exact Mass540.04
IUPAC NameN-[(E)-(4-bromo-3-phenyl-1,3-thiazol-2-ylidene)amino]-4-cyano-1,5-diphenylpyrazole-3-carboxamide
SMILESN#Cc1c(C(=O)N/N=c2/scc(Br)n2-c2ccccc2)nn(-c2ccccc2)c1-c1ccccc1
InChIInChI=1S/C26H17BrN6OS/c27-22-17-35-26(32(22)19-12-6-2-7-13-19)30-29-25(34)23-21(16-28)24(18-10-4-1-5-11-18)33(31-23)20-14-8-3-9-15-20/h1-15,17H,(H,29,34)/b30-26+
InChIKeyNUPCDCRFAVWOAX-URGPHPNLSA-N
XLogP5.27
TPSA88.00 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500541.43
LogP ≤ 55.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(E)-(4-bromo-3-phenyl-1,3-thiazol-2-ylidene)amino]-4-cyano-1,5-diphenylpyrazole-3-carboxamide?
The IUPAC name of N-[(E)-(4-bromo-3-phenyl-1,3-thiazol-2-ylidene)amino]-4-cyano-1,5-diphenylpyrazole-3-carboxamide (CID 46927959) is N-[(E)-(4-bromo-3-phenyl-1,3-thiazol-2-ylidene)amino]-4-cyano-1,5-diphenylpyrazole-3-carboxamide.
What is the SMILES notation for N-[(E)-(4-bromo-3-phenyl-1,3-thiazol-2-ylidene)amino]-4-cyano-1,5-diphenylpyrazole-3-carboxamide?
The canonical SMILES for N-[(E)-(4-bromo-3-phenyl-1,3-thiazol-2-ylidene)amino]-4-cyano-1,5-diphenylpyrazole-3-carboxamide is N#Cc1c(C(=O)N/N=c2/scc(Br)n2-c2ccccc2)nn(-c2ccccc2)c1-c1ccccc1.
What is the InChIKey of N-[(E)-(4-bromo-3-phenyl-1,3-thiazol-2-ylidene)amino]-4-cyano-1,5-diphenylpyrazole-3-carboxamide?
The InChIKey is NUPCDCRFAVWOAX-URGPHPNLSA-N. The full InChI is InChI=1S/C26H17BrN6OS/c27-22-17-35-26(32(22)19-12-6-2-7-13-19)30-29-25(34)23-21(16-28)24(18-10-4-1-5-11-18)33(31-23)20-14-8-3-9-15-20/h1-15,17H,(H,29,34)/b30-26+.
What are the key properties of N-[(E)-(4-bromo-3-phenyl-1,3-thiazol-2-ylidene)amino]-4-cyano-1,5-diphenylpyrazole-3-carboxamide?
N-[(E)-(4-bromo-3-phenyl-1,3-thiazol-2-ylidene)amino]-4-cyano-1,5-diphenylpyrazole-3-carboxamide has a molecular weight of 541.43 g/mol, XLogP of 5.27, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-(4-bromo-3-phenyl-1,3-thiazol-2-ylidene)amino]-4-cyano-1,5-diphenylpyrazole-3-carboxamide is sourced from PubChem (CID 46927959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).