4-bromo-N-[(E)-[3-(furan-2-ylmethylsulfanylmethyl)-4-methoxyphenyl]methylideneamino]-1-methylpyrazole-3-carboxamide

C19H19BrN4O3S — CID 6873496

IUPAC4-bromo-N-[(E)-[3-(furan-2-ylmethylsulfanylmethyl)-4-methoxyphenyl]methylideneamino]-1-methylpyrazole-3-carboxamide
SMILESCOc1ccc(/C=N/NC(=O)c2nn(C)cc2Br)cc1CSCc1ccco1
InChIInChI=1S/C19H19BrN4O3S/c1-24-10-16(20)18(23-24)19(25)22-21-9-13-5-6-17(26-2)14(8-13)11-28-12-15-4-3-7-27-15/h3-10H,11-12H2,1-2H3,(H,22,25)/b21-9+
InChIKeyAJQPJKHHPAAJBU-ZVBGSRNCSA-N
MW463.36 g/mol
LogP3.98
Rot. Bonds8

About 4-bromo-N-[(E)-[3-(furan-2-ylmethylsulfanylmethyl)-4-methoxyphenyl]methylideneamino]-1-methylpyrazole-3-carboxamide

4-bromo-N-[(E)-[3-(furan-2-ylmethylsulfanylmethyl)-4-methoxyphenyl]methylideneamino]-1-methylpyrazole-3-carboxamide (PubChem CID 6873496) has the molecular formula C19H19BrN4O3S and a molecular weight of 463.36 g/mol. Its IUPAC name is 4-bromo-N-[(E)-[3-(furan-2-ylmethylsulfanylmethyl)-4-methoxyphenyl]methylideneamino]-1-methylpyrazole-3-carboxamide.

Molecular Properties

Compound Name4-bromo-N-[(E)-[3-(furan-2-ylmethylsulfanylmethyl)-4-methoxyphenyl]methylideneamino]-1-methylpyrazole-3-carboxamide
PubChem CID6873496
Molecular FormulaC19H19BrN4O3S
Molecular Weight463.36 g/mol
Exact Mass462.04
IUPAC Name4-bromo-N-[(E)-[3-(furan-2-ylmethylsulfanylmethyl)-4-methoxyphenyl]methylideneamino]-1-methylpyrazole-3-carboxamide
SMILESCOc1ccc(/C=N/NC(=O)c2nn(C)cc2Br)cc1CSCc1ccco1
InChIInChI=1S/C19H19BrN4O3S/c1-24-10-16(20)18(23-24)19(25)22-21-9-13-5-6-17(26-2)14(8-13)11-28-12-15-4-3-7-27-15/h3-10H,11-12H2,1-2H3,(H,22,25)/b21-9+
InChIKeyAJQPJKHHPAAJBU-ZVBGSRNCSA-N
XLogP3.98
TPSA81.65 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.36
LogP ≤ 53.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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)-[3-(furan-2-ylmethylsulfanylmethyl)-4-methoxyphenyl]methylideneamino]-1-methylpyrazole-3-carboxamide?
The IUPAC name of 4-bromo-N-[(E)-[3-(furan-2-ylmethylsulfanylmethyl)-4-methoxyphenyl]methylideneamino]-1-methylpyrazole-3-carboxamide (CID 6873496) is 4-bromo-N-[(E)-[3-(furan-2-ylmethylsulfanylmethyl)-4-methoxyphenyl]methylideneamino]-1-methylpyrazole-3-carboxamide.
What is the SMILES notation for 4-bromo-N-[(E)-[3-(furan-2-ylmethylsulfanylmethyl)-4-methoxyphenyl]methylideneamino]-1-methylpyrazole-3-carboxamide?
The canonical SMILES for 4-bromo-N-[(E)-[3-(furan-2-ylmethylsulfanylmethyl)-4-methoxyphenyl]methylideneamino]-1-methylpyrazole-3-carboxamide is COc1ccc(/C=N/NC(=O)c2nn(C)cc2Br)cc1CSCc1ccco1.
What is the InChIKey of 4-bromo-N-[(E)-[3-(furan-2-ylmethylsulfanylmethyl)-4-methoxyphenyl]methylideneamino]-1-methylpyrazole-3-carboxamide?
The InChIKey is AJQPJKHHPAAJBU-ZVBGSRNCSA-N. The full InChI is InChI=1S/C19H19BrN4O3S/c1-24-10-16(20)18(23-24)19(25)22-21-9-13-5-6-17(26-2)14(8-13)11-28-12-15-4-3-7-27-15/h3-10H,11-12H2,1-2H3,(H,22,25)/b21-9+.
What are the key properties of 4-bromo-N-[(E)-[3-(furan-2-ylmethylsulfanylmethyl)-4-methoxyphenyl]methylideneamino]-1-methylpyrazole-3-carboxamide?
4-bromo-N-[(E)-[3-(furan-2-ylmethylsulfanylmethyl)-4-methoxyphenyl]methylideneamino]-1-methylpyrazole-3-carboxamide has a molecular weight of 463.36 g/mol, XLogP of 3.98, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-[(E)-[3-(furan-2-ylmethylsulfanylmethyl)-4-methoxyphenyl]methylideneamino]-1-methylpyrazole-3-carboxamide is sourced from PubChem (CID 6873496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).