4-bromo-N-[(E)-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methylideneamino]-1H-pyrazole-5-carboxamide

C15H12BrClN6O — CID 6882683

IUPAC4-bromo-N-[(E)-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methylideneamino]-1H-pyrazole-5-carboxamide
SMILESCc1nn(-c2ccccc2)c(Cl)c1/C=N/NC(=O)c1[nH]ncc1Br
InChIInChI=1S/C15H12BrClN6O/c1-9-11(7-18-21-15(24)13-12(16)8-19-20-13)14(17)23(22-9)10-5-3-2-4-6-10/h2-8H,1H3,(H,19,20)(H,21,24)/b18-7+
InChIKeyRYOGCKFRROOKCP-CNHKJKLMSA-N
MW407.66 g/mol
LogP3.08
Rot. Bonds4

About 4-bromo-N-[(E)-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methylideneamino]-1H-pyrazole-5-carboxamide

4-bromo-N-[(E)-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methylideneamino]-1H-pyrazole-5-carboxamide (PubChem CID 6882683) has the molecular formula C15H12BrClN6O and a molecular weight of 407.66 g/mol. Its IUPAC name is 4-bromo-N-[(E)-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methylideneamino]-1H-pyrazole-5-carboxamide.

Molecular Properties

Compound Name4-bromo-N-[(E)-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methylideneamino]-1H-pyrazole-5-carboxamide
PubChem CID6882683
Molecular FormulaC15H12BrClN6O
Molecular Weight407.66 g/mol
Exact Mass405.99
IUPAC Name4-bromo-N-[(E)-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methylideneamino]-1H-pyrazole-5-carboxamide
SMILESCc1nn(-c2ccccc2)c(Cl)c1/C=N/NC(=O)c1[nH]ncc1Br
InChIInChI=1S/C15H12BrClN6O/c1-9-11(7-18-21-15(24)13-12(16)8-19-20-13)14(17)23(22-9)10-5-3-2-4-6-10/h2-8H,1H3,(H,19,20)(H,21,24)/b18-7+
InChIKeyRYOGCKFRROOKCP-CNHKJKLMSA-N
XLogP3.08
TPSA87.96 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.66
LogP ≤ 53.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-[(E)-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methylideneamino]-1H-pyrazole-5-carboxamide?
The IUPAC name of 4-bromo-N-[(E)-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methylideneamino]-1H-pyrazole-5-carboxamide (CID 6882683) is 4-bromo-N-[(E)-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methylideneamino]-1H-pyrazole-5-carboxamide.
What is the SMILES notation for 4-bromo-N-[(E)-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methylideneamino]-1H-pyrazole-5-carboxamide?
The canonical SMILES for 4-bromo-N-[(E)-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methylideneamino]-1H-pyrazole-5-carboxamide is Cc1nn(-c2ccccc2)c(Cl)c1/C=N/NC(=O)c1[nH]ncc1Br.
What is the InChIKey of 4-bromo-N-[(E)-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methylideneamino]-1H-pyrazole-5-carboxamide?
The InChIKey is RYOGCKFRROOKCP-CNHKJKLMSA-N. The full InChI is InChI=1S/C15H12BrClN6O/c1-9-11(7-18-21-15(24)13-12(16)8-19-20-13)14(17)23(22-9)10-5-3-2-4-6-10/h2-8H,1H3,(H,19,20)(H,21,24)/b18-7+.
What are the key properties of 4-bromo-N-[(E)-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methylideneamino]-1H-pyrazole-5-carboxamide?
4-bromo-N-[(E)-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methylideneamino]-1H-pyrazole-5-carboxamide has a molecular weight of 407.66 g/mol, XLogP of 3.08, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-[(E)-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methylideneamino]-1H-pyrazole-5-carboxamide is sourced from PubChem (CID 6882683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).