4-bromo-1,3-dimethyl-N-[(E)-1-[4-[(2-methylfuran-3-carbonyl)amino]phenyl]ethylideneamino]pyrazole-5-carboxamide

C20H20BrN5O3 — CID 5454921

IUPAC4-bromo-1,3-dimethyl-N-[(E)-1-[4-[(2-methylfuran-3-carbonyl)amino]phenyl]ethylideneamino]pyrazole-5-carboxamide
SMILESC/C(=N\NC(=O)c1c(Br)c(C)nn1C)c1ccc(NC(=O)c2ccoc2C)cc1
InChIInChI=1S/C20H20BrN5O3/c1-11(23-24-20(28)18-17(21)12(2)25-26(18)4)14-5-7-15(8-6-14)22-19(27)16-9-10-29-13(16)3/h5-10H,1-4H3,(H,22,27)(H,24,28)/b23-11+
InChIKeyIHHVYBNVWIERER-FOKLQQMPSA-N
MW458.32 g/mol
LogP3.80
Rot. Bonds5

About 4-bromo-1,3-dimethyl-N-[(E)-1-[4-[(2-methylfuran-3-carbonyl)amino]phenyl]ethylideneamino]pyrazole-5-carboxamide

4-bromo-1,3-dimethyl-N-[(E)-1-[4-[(2-methylfuran-3-carbonyl)amino]phenyl]ethylideneamino]pyrazole-5-carboxamide (PubChem CID 5454921) has the molecular formula C20H20BrN5O3 and a molecular weight of 458.32 g/mol. Its IUPAC name is 4-bromo-1,3-dimethyl-N-[(E)-1-[4-[(2-methylfuran-3-carbonyl)amino]phenyl]ethylideneamino]pyrazole-5-carboxamide.

Molecular Properties

Compound Name4-bromo-1,3-dimethyl-N-[(E)-1-[4-[(2-methylfuran-3-carbonyl)amino]phenyl]ethylideneamino]pyrazole-5-carboxamide
PubChem CID5454921
Molecular FormulaC20H20BrN5O3
Molecular Weight458.32 g/mol
Exact Mass457.07
IUPAC Name4-bromo-1,3-dimethyl-N-[(E)-1-[4-[(2-methylfuran-3-carbonyl)amino]phenyl]ethylideneamino]pyrazole-5-carboxamide
SMILESC/C(=N\NC(=O)c1c(Br)c(C)nn1C)c1ccc(NC(=O)c2ccoc2C)cc1
InChIInChI=1S/C20H20BrN5O3/c1-11(23-24-20(28)18-17(21)12(2)25-26(18)4)14-5-7-15(8-6-14)22-19(27)16-9-10-29-13(16)3/h5-10H,1-4H3,(H,22,27)(H,24,28)/b23-11+
InChIKeyIHHVYBNVWIERER-FOKLQQMPSA-N
XLogP3.80
TPSA101.52 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.32
LogP ≤ 53.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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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Related Compounds

N-(4-{N-[(4-bromo-1,5-dimethyl-1H-pyrazol-3-yl)carbonyl]ethanehydrazonoyl}phenyl)-2-methyl-3-furamide
CID 5433092
N-(3-{N-[(4-bromo-1,5-dimethyl-1H-pyrazol-3-yl)carbonyl]ethanehydrazonoyl}phenyl)-2-methyl-3-furamide
CID 9617778
2-methyl-N-[3-(pyrazol-1-ylmethyl)phenyl]furan-3-carboxamide
CID 1244259
N-[4-(3,5-dimethyl-1H-pyrazol-1-yl)phenyl]-1-(2-methyl-3-furoyl)-2-piperidinecarboxamide
CID 24816693
N-[4-(N-{5-[(4-bromo-1H-pyrazol-1-yl)methyl]-2-furoyl}ethanehydrazonoyl)phenyl]-2-methyl-3-furamide
CID 9624651
2-[3,4-dimethyl-2-(4-methylphenyl)-7-oxopyrazolo[3,4-d]pyridazin-6-yl]-N-[2-(furan-2-yl)ethyl]acetamide
CID 20919855
N-{2-[2-(4-Fluorophenyl)-4-oxo-4H,5H-pyrazolo[1,5-A]pyrazin-5-YL]ethyl}furan-3-carboxamide
CID 91892641
N-{2-[2-(4-Methoxyphenyl)-4-oxo-4H,5H-pyrazolo[1,5-A]pyrazin-5-YL]ethyl}furan-3-carboxamide
CID 91892679
N-{2-[2-(4-Ethoxyphenyl)-4-oxo-4H,5H-pyrazolo[1,5-A]pyrazin-5-YL]ethyl}furan-3-carboxamide
CID 91892718
N-{2-[2-(3-Methoxyphenyl)-4-oxo-4H,5H-pyrazolo[1,5-A]pyrazin-5-YL]ethyl}furan-3-carboxamide
CID 91892888
N-[(E)-(1,3-diphenylpyrazol-4-yl)methylideneamino]-2-methylfuran-3-carboxamide
CID 9721695
2-methyl-N-[4-[methyl-[(5-methyl-1H-pyrazol-3-yl)methyl]carbamoyl]phenyl]furan-3-carboxamide
CID 46992303

Frequently Asked Questions

What is the IUPAC name of 4-bromo-1,3-dimethyl-N-[(E)-1-[4-[(2-methylfuran-3-carbonyl)amino]phenyl]ethylideneamino]pyrazole-5-carboxamide?
The IUPAC name of 4-bromo-1,3-dimethyl-N-[(E)-1-[4-[(2-methylfuran-3-carbonyl)amino]phenyl]ethylideneamino]pyrazole-5-carboxamide (CID 5454921) is 4-bromo-1,3-dimethyl-N-[(E)-1-[4-[(2-methylfuran-3-carbonyl)amino]phenyl]ethylideneamino]pyrazole-5-carboxamide.
What is the SMILES notation for 4-bromo-1,3-dimethyl-N-[(E)-1-[4-[(2-methylfuran-3-carbonyl)amino]phenyl]ethylideneamino]pyrazole-5-carboxamide?
The canonical SMILES for 4-bromo-1,3-dimethyl-N-[(E)-1-[4-[(2-methylfuran-3-carbonyl)amino]phenyl]ethylideneamino]pyrazole-5-carboxamide is C/C(=N\NC(=O)c1c(Br)c(C)nn1C)c1ccc(NC(=O)c2ccoc2C)cc1.
What is the InChIKey of 4-bromo-1,3-dimethyl-N-[(E)-1-[4-[(2-methylfuran-3-carbonyl)amino]phenyl]ethylideneamino]pyrazole-5-carboxamide?
The InChIKey is IHHVYBNVWIERER-FOKLQQMPSA-N. The full InChI is InChI=1S/C20H20BrN5O3/c1-11(23-24-20(28)18-17(21)12(2)25-26(18)4)14-5-7-15(8-6-14)22-19(27)16-9-10-29-13(16)3/h5-10H,1-4H3,(H,22,27)(H,24,28)/b23-11+.
What are the key properties of 4-bromo-1,3-dimethyl-N-[(E)-1-[4-[(2-methylfuran-3-carbonyl)amino]phenyl]ethylideneamino]pyrazole-5-carboxamide?
4-bromo-1,3-dimethyl-N-[(E)-1-[4-[(2-methylfuran-3-carbonyl)amino]phenyl]ethylideneamino]pyrazole-5-carboxamide has a molecular weight of 458.32 g/mol, XLogP of 3.80, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-1,3-dimethyl-N-[(E)-1-[4-[(2-methylfuran-3-carbonyl)amino]phenyl]ethylideneamino]pyrazole-5-carboxamide is sourced from PubChem (CID 5454921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).